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Articleid 8804

Compile data set for download or QSAR
Found 182 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Replicase polyprotein 1ab


(BtCoV)		BDBM420978
PNG
(US9975885, Compound 33)
Show SMILES O=C(Cn1nnc2ccccc12)N(C(C(=O)NC1CCCC1)c1ccsc1)c1ccc(NC(=O)C2CC2)cc1
Show InChI InChI=1S/C29H30N6O3S/c36-26(17-34-25-8-4-3-7-24(25)32-33-34)35(23-13-11-22(12-14-23)30-28(37)19-9-10-19)27(20-15-16-39-18-20)29(38)31-21-5-1-2-6-21/h3-4,7-8,11-16,18-19,21,27H,1-2,5-6,9-10,17H2,(H,30,37)(H,31,38)
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n/an/a 500n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(PEDV)		BDBM420996
PNG
(US9975885, Compound 77)
Show SMILES CC(C)(C)c1ccc(cc1)N(C(C(=O)NC1CCCCC1)c1cccnc1)C(=O)c1c[nH]cn1
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n/an/a 500n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Replicase polyprotein 1ab


(BtCoV)		BDBM420974
PNG
(US9975885, Compound 30)
Show SMILES CC(C)CNC(=O)C(N(C(=O)Cn1nnc2ccccc12)c1ccc(NC(=O)C2CC2)cc1)c1ccsc1
Show InChI InChI=1S/C28H30N6O3S/c1-18(2)15-29-28(37)26(20-13-14-38-17-20)34(22-11-9-21(10-12-22)30-27(36)19-7-8-19)25(35)16-33-24-6-4-3-5-23(24)31-32-33/h3-6,9-14,17-19,26H,7-8,15-16H2,1-2H3,(H,29,37)(H,30,36)
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n/an/a 600n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(BtCoV)		BDBM420980
PNG
(US9975885, Compound 37)
Show SMILES O=C(Cn1nnc2ccccc12)N(C(C(=O)NCc1ccccc1)c1ccsc1)c1ccc(NC(=O)C2CC2)cc1
Show InChI InChI=1S/C31H28N6O3S/c38-28(19-36-27-9-5-4-8-26(27)34-35-36)37(25-14-12-24(13-15-25)33-30(39)22-10-11-22)29(23-16-17-41-20-23)31(40)32-18-21-6-2-1-3-7-21/h1-9,12-17,20,22,29H,10-11,18-19H2,(H,32,40)(H,33,39)
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n/an/a 600n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(BtCoV)		BDBM420978
PNG
(US9975885, Compound 33)
Show SMILES O=C(Cn1nnc2ccccc12)N(C(C(=O)NC1CCCC1)c1ccsc1)c1ccc(NC(=O)C2CC2)cc1
Show InChI InChI=1S/C29H30N6O3S/c36-26(17-34-25-8-4-3-7-24(25)32-33-34)35(23-13-11-22(12-14-23)30-28(37)19-9-10-19)27(20-15-16-39-18-20)29(38)31-21-5-1-2-6-21/h3-4,7-8,11-16,18-19,21,27H,1-2,5-6,9-10,17H2,(H,30,37)(H,31,38)
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n/an/a 600n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(BtCoV)		BDBM420982
PNG
(US9975885, Compound 67)
Show SMILES O=C(Cn1nnc2ccccc12)N(C(C(=O)NC1CCCCC1)c1ccsc1)c1ccc(NC(=O)C2CC2)cc1
Show InChI InChI=1S/C30H32N6O3S/c37-27(18-35-26-9-5-4-8-25(26)33-34-35)36(24-14-12-23(13-15-24)31-29(38)20-10-11-20)28(21-16-17-40-19-21)30(39)32-22-6-2-1-3-7-22/h4-5,8-9,12-17,19-20,22,28H,1-3,6-7,10-11,18H2,(H,31,38)(H,32,39)
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n/an/a 600n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(BtCoV)		BDBM420974
PNG
(US9975885, Compound 30)
Show SMILES CC(C)CNC(=O)C(N(C(=O)Cn1nnc2ccccc12)c1ccc(NC(=O)C2CC2)cc1)c1ccsc1
Show InChI InChI=1S/C28H30N6O3S/c1-18(2)15-29-28(37)26(20-13-14-38-17-20)34(22-11-9-21(10-12-22)30-27(36)19-7-8-19)25(35)16-33-24-6-4-3-5-23(24)31-32-33/h3-6,9-14,17-19,26H,7-8,15-16H2,1-2H3,(H,29,37)(H,30,36)
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n/an/a 600n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(PEDV)		BDBM420993
PNG
(US9975885, Compound 47)
Show SMILES CC(C)(C)c1ccc(cc1)N(C(C(=O)NC1CCCC1)c1cccnc1)C(=O)c1c[nH]cn1
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n/an/a 700n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(BtCoV)		BDBM420982
PNG
(US9975885, Compound 67)
Show SMILES O=C(Cn1nnc2ccccc12)N(C(C(=O)NC1CCCCC1)c1ccsc1)c1ccc(NC(=O)C2CC2)cc1
Show InChI InChI=1S/C30H32N6O3S/c37-27(18-35-26-9-5-4-8-25(26)33-34-35)36(24-14-12-23(13-15-24)31-29(38)20-10-11-20)28(21-16-17-40-19-21)30(39)32-22-6-2-1-3-7-22/h4-5,8-9,12-17,19-20,22,28H,1-3,6-7,10-11,18H2,(H,31,38)(H,32,39)
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n/an/a 700n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(BtCoV)		BDBM420977
PNG
(US9975885, Compound 32)
Show SMILES O=C(Cn1nnc2ccccc12)N(C(C(=O)NC1CC1)c1ccsc1)c1ccc(NC(=O)C2CC2)cc1
Show InChI InChI=1S/C27H26N6O3S/c34-24(15-32-23-4-2-1-3-22(23)30-31-32)33(21-11-9-20(10-12-21)28-26(35)17-5-6-17)25(18-13-14-37-16-18)27(36)29-19-7-8-19/h1-4,9-14,16-17,19,25H,5-8,15H2,(H,28,35)(H,29,36)
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n/an/a 800n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM420957
PNG
(US9975885, Compound 55)
Show SMILES CC(C)C(=O)Nc1ccc(cc1)N(C(C(=O)NCc1ccccc1)c1ccc(Cl)c(F)c1)C(=O)Cn1nnc2ccccc12
Show InChI InChI=1S/C33H30ClFN6O3/c1-21(2)32(43)37-24-13-15-25(16-14-24)41(30(42)20-40-29-11-7-6-10-28(29)38-39-40)31(23-12-17-26(34)27(35)18-23)33(44)36-19-22-8-4-3-5-9-22/h3-18,21,31H,19-20H2,1-2H3,(H,36,44)(H,37,43)
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n/an/a 800n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(BtCoV)		BDBM420980
PNG
(US9975885, Compound 37)
Show SMILES O=C(Cn1nnc2ccccc12)N(C(C(=O)NCc1ccccc1)c1ccsc1)c1ccc(NC(=O)C2CC2)cc1
Show InChI InChI=1S/C31H28N6O3S/c38-28(19-36-27-9-5-4-8-26(27)34-35-36)37(25-14-12-24(13-15-25)33-30(39)22-10-11-22)29(23-16-17-41-20-23)31(40)32-18-21-6-2-1-3-7-21/h1-9,12-17,20,22,29H,10-11,18-19H2,(H,32,40)(H,33,39)
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n/an/a 800n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(BtCoV)		BDBM420977
PNG
(US9975885, Compound 32)
Show SMILES O=C(Cn1nnc2ccccc12)N(C(C(=O)NC1CC1)c1ccsc1)c1ccc(NC(=O)C2CC2)cc1
Show InChI InChI=1S/C27H26N6O3S/c34-24(15-32-23-4-2-1-3-22(23)30-31-32)33(21-11-9-20(10-12-21)28-26(35)17-5-6-17)25(18-13-14-37-16-18)27(36)29-19-7-8-19/h1-4,9-14,16-17,19,25H,5-8,15H2,(H,28,35)(H,29,36)
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n/an/a 900n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(BtCoV)		BDBM420975
PNG
(US9975885, Compound 31)
Show SMILES CC(C)(C)CNC(=O)C(N(C(=O)Cn1nnc2ccccc12)c1ccc(NC(=O)C2CC2)cc1)c1ccsc1
Show InChI InChI=1S/C29H32N6O3S/c1-29(2,3)18-30-28(38)26(20-14-15-39-17-20)35(22-12-10-21(11-13-22)31-27(37)19-8-9-19)25(36)16-34-24-7-5-4-6-23(24)32-33-34/h4-7,10-15,17,19,26H,8-9,16,18H2,1-3H3,(H,30,38)(H,31,37)
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n/an/a 900n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(BtCoV)		BDBM420979
PNG
(US9975885, Compound 34)
Show SMILES O=C(Cn1nnc2ccccc12)N(C(C(=O)NCc1cccnc1)c1ccsc1)c1ccc(NC(=O)C2CC2)cc1
Show InChI InChI=1S/C30H27N7O3S/c38-27(18-36-26-6-2-1-5-25(26)34-35-36)37(24-11-9-23(10-12-24)33-29(39)21-7-8-21)28(22-13-15-41-19-22)30(40)32-17-20-4-3-14-31-16-20/h1-6,9-16,19,21,28H,7-8,17-18H2,(H,32,40)(H,33,39)
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n/an/a 1.10E+3n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(BtCoV)		BDBM420975
PNG
(US9975885, Compound 31)
Show SMILES CC(C)(C)CNC(=O)C(N(C(=O)Cn1nnc2ccccc12)c1ccc(NC(=O)C2CC2)cc1)c1ccsc1
Show InChI InChI=1S/C29H32N6O3S/c1-29(2,3)18-30-28(38)26(20-14-15-39-17-20)35(22-12-10-21(11-13-22)31-27(37)19-8-9-19)25(36)16-34-24-7-5-4-6-23(24)32-33-34/h4-7,10-15,17,19,26H,8-9,16,18H2,1-3H3,(H,30,38)(H,31,37)
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n/an/a 1.10E+3n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(BtCoV)		BDBM420352
PNG
(US9975885, Compound 13)
Show SMILES COc1ccc(cc1)C(N(C(=O)Cn1nnc2ccccc12)c1ccc(NC(=O)C(C)C)cc1)C(=O)NCc1ccccc1
Show InChI InChI=1S/C34H34N6O4/c1-23(2)33(42)36-26-15-17-27(18-16-26)40(31(41)22-39-30-12-8-7-11-29(30)37-38-39)32(25-13-19-28(44-3)20-14-25)34(43)35-21-24-9-5-4-6-10-24/h4-20,23,32H,21-22H2,1-3H3,(H,35,43)(H,36,42)
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n/an/a 1.10E+3n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(BtCoV)		BDBM420337
PNG
(US9975885, Compound 1P)
Show SMILES CC(C)C(=O)Nc1ccc(cc1)N(C(C(=O)NCc1ccccc1)c1cccc(F)c1)C(=O)Cn1nnc2ccccc12
Show InChI InChI=1S/C33H31FN6O3/c1-22(2)32(42)36-26-15-17-27(18-16-26)40(30(41)21-39-29-14-7-6-13-28(29)37-38-39)31(24-11-8-12-25(34)19-24)33(43)35-20-23-9-4-3-5-10-23/h3-19,22,31H,20-21H2,1-2H3,(H,35,43)(H,36,42)
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n/an/a 1.10E+3n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM420352
PNG
(US9975885, Compound 13)
Show SMILES COc1ccc(cc1)C(N(C(=O)Cn1nnc2ccccc12)c1ccc(NC(=O)C(C)C)cc1)C(=O)NCc1ccccc1
Show InChI InChI=1S/C34H34N6O4/c1-23(2)33(42)36-26-15-17-27(18-16-26)40(31(41)22-39-30-12-8-7-11-29(30)37-38-39)32(25-13-19-28(44-3)20-14-25)34(43)35-21-24-9-5-4-6-10-24/h4-20,23,32H,21-22H2,1-3H3,(H,35,43)(H,36,42)
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n/an/a 1.10E+3n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(BtCoV)		BDBM420337
PNG
(US9975885, Compound 1P)
Show SMILES CC(C)C(=O)Nc1ccc(cc1)N(C(C(=O)NCc1ccccc1)c1cccc(F)c1)C(=O)Cn1nnc2ccccc12
Show InChI InChI=1S/C33H31FN6O3/c1-22(2)32(42)36-26-15-17-27(18-16-26)40(30(41)21-39-29-14-7-6-13-28(29)37-38-39)31(24-11-8-12-25(34)19-24)33(43)35-20-23-9-4-3-5-10-23/h3-19,22,31H,20-21H2,1-2H3,(H,35,43)(H,36,42)
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n/an/a 1.20E+3n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(BtCoV)		BDBM420352
PNG
(US9975885, Compound 13)
Show SMILES COc1ccc(cc1)C(N(C(=O)Cn1nnc2ccccc12)c1ccc(NC(=O)C(C)C)cc1)C(=O)NCc1ccccc1
Show InChI InChI=1S/C34H34N6O4/c1-23(2)33(42)36-26-15-17-27(18-16-26)40(31(41)22-39-30-12-8-7-11-29(30)37-38-39)32(25-13-19-28(44-3)20-14-25)34(43)35-21-24-9-5-4-6-10-24/h4-20,23,32H,21-22H2,1-3H3,(H,35,43)(H,36,42)
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n/an/a 1.30E+3n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(PEDV)		BDBM420991
PNG
(US9975885, Compound 44)
Show SMILES CC(C)(C)CNC(=O)C(N(C(=O)c1c[nH]cn1)c1ccc(cc1)C(C)(C)C)c1cccnc1
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n/an/a 1.40E+3n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(PEDV)		BDBM420990
PNG
(US9975885, Compound 43)
Show SMILES CC(C)CNC(=O)C(N(C(=O)c1c[nH]cn1)c1ccc(cc1)C(C)(C)C)c1cccnc1
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n/an/a 1.60E+3n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM420337
PNG
(US9975885, Compound 1P)
Show SMILES CC(C)C(=O)Nc1ccc(cc1)N(C(C(=O)NCc1ccccc1)c1cccc(F)c1)C(=O)Cn1nnc2ccccc12
Show InChI InChI=1S/C33H31FN6O3/c1-22(2)32(42)36-26-15-17-27(18-16-26)40(30(41)21-39-29-14-7-6-13-28(29)37-38-39)31(24-11-8-12-25(34)19-24)33(43)35-20-23-9-4-3-5-10-23/h3-19,22,31H,20-21H2,1-2H3,(H,35,43)(H,36,42)
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n/an/a 1.60E+3n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(BtCoV)		BDBM420996
PNG
(US9975885, Compound 77)
Show SMILES CC(C)(C)c1ccc(cc1)N(C(C(=O)NC1CCCCC1)c1cccnc1)C(=O)c1c[nH]cn1
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n/an/a 1.70E+3n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM420993
PNG
(US9975885, Compound 47)
Show SMILES CC(C)(C)c1ccc(cc1)N(C(C(=O)NC1CCCC1)c1cccnc1)C(=O)c1c[nH]cn1
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PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(HCoV-HKU1)		BDBM420363
PNG
(US9975885, Compound 14)
Show SMILES COc1cccc(c1)C(N(C(=O)Cn1nnc2ccccc12)c1ccc(NC(=O)C(C)C)cc1)C(=O)NCc1ccccc1
Show InChI InChI=1S/C34H34N6O4/c1-23(2)33(42)36-26-16-18-27(19-17-26)40(31(41)22-39-30-15-8-7-14-29(30)37-38-39)32(25-12-9-13-28(20-25)44-3)34(43)35-21-24-10-5-4-6-11-24/h4-20,23,32H,21-22H2,1-3H3,(H,35,43)(H,36,42)
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n/an/a 1.80E+3n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(BtCoV)		BDBM420993
PNG
(US9975885, Compound 47)
Show SMILES CC(C)(C)c1ccc(cc1)N(C(C(=O)NC1CCCC1)c1cccnc1)C(=O)c1c[nH]cn1
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n/an/a 1.90E+3n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(BtCoV)		BDBM420981
PNG
(US9975885, Compound 64)
Show SMILES CC(C)(C)OC(=O)CNC(=O)C(N(C(=O)Cn1nnc2ccccc12)c1ccc(NC(=O)C2CC2)cc1)c1ccsc1
Show InChI InChI=1S/C30H32N6O5S/c1-30(2,3)41-26(38)16-31-29(40)27(20-14-15-42-18-20)36(22-12-10-21(11-13-22)32-28(39)19-8-9-19)25(37)17-35-24-7-5-4-6-23(24)33-34-35/h4-7,10-15,18-19,27H,8-9,16-17H2,1-3H3,(H,31,40)(H,32,39)
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n/an/a 2.00E+3n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(BtCoV)		BDBM420973
PNG
(US9975885, Compound 29)
Show SMILES CC(C)NC(=O)C(N(C(=O)Cn1nnc2ccccc12)c1ccc(NC(=O)C2CC2)cc1)c1ccsc1
Show InChI InChI=1S/C27H28N6O3S/c1-17(2)28-27(36)25(19-13-14-37-16-19)33(21-11-9-20(10-12-21)29-26(35)18-7-8-18)24(34)15-32-23-6-4-3-5-22(23)30-31-32/h3-6,9-14,16-18,25H,7-8,15H2,1-2H3,(H,28,36)(H,29,35)
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n/an/a 2.00E+3n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(HCoV-HKU1)		BDBM420986
PNG
(US9975885, Compound 39)
Show SMILES CC(C)(C)NC(=O)C(N(C(=O)c1c[nH]cn1)c1ccc(cc1)C1CC1)c1cccnc1
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n/an/a 2.00E+3n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(BtCoV)		BDBM420349
PNG
(US9975885, Compound 6)
Show SMILES CC(C)C(=O)Nc1ccc(cc1)N(C(C(=O)NCc1cccnc1)c1cccc(F)c1)C(=O)Cn1nnc2ccccc12
Show InChI InChI=1S/C32H30FN7O3/c1-21(2)31(42)36-25-12-14-26(15-13-25)40(29(41)20-39-28-11-4-3-10-27(28)37-38-39)30(23-8-5-9-24(33)17-23)32(43)35-19-22-7-6-16-34-18-22/h3-18,21,30H,19-20H2,1-2H3,(H,35,43)(H,36,42)
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n/an/a 2.00E+3n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM420980
PNG
(US9975885, Compound 37)
Show SMILES O=C(Cn1nnc2ccccc12)N(C(C(=O)NCc1ccccc1)c1ccsc1)c1ccc(NC(=O)C2CC2)cc1
Show InChI InChI=1S/C31H28N6O3S/c38-28(19-36-27-9-5-4-8-26(27)34-35-36)37(25-14-12-24(13-15-25)33-30(39)22-10-11-22)29(23-16-17-41-20-23)31(40)32-18-21-6-2-1-3-7-21/h1-9,12-17,20,22,29H,10-11,18-19H2,(H,32,40)(H,33,39)
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n/an/a 2.00E+3n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(BtCoV)		BDBM420981
PNG
(US9975885, Compound 64)
Show SMILES CC(C)(C)OC(=O)CNC(=O)C(N(C(=O)Cn1nnc2ccccc12)c1ccc(NC(=O)C2CC2)cc1)c1ccsc1
Show InChI InChI=1S/C30H32N6O5S/c1-30(2,3)41-26(38)16-31-29(40)27(20-14-15-42-18-20)36(22-12-10-21(11-13-22)32-28(39)19-8-9-19)25(37)17-35-24-7-5-4-6-23(24)33-34-35/h4-7,10-15,18-19,27H,8-9,16-17H2,1-3H3,(H,31,40)(H,32,39)
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n/an/a 2.10E+3n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(BtCoV)		BDBM420979
PNG
(US9975885, Compound 34)
Show SMILES O=C(Cn1nnc2ccccc12)N(C(C(=O)NCc1cccnc1)c1ccsc1)c1ccc(NC(=O)C2CC2)cc1
Show InChI InChI=1S/C30H27N7O3S/c38-27(18-36-26-6-2-1-5-25(26)34-35-36)37(24-11-9-23(10-12-24)33-29(39)21-7-8-21)28(22-13-15-41-19-22)30(40)32-17-20-4-3-14-31-16-20/h1-6,9-16,19,21,28H,7-8,17-18H2,(H,32,40)(H,33,39)
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n/an/a 2.10E+3n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(HCoV-OC43)		BDBM420980
PNG
(US9975885, Compound 37)
Show SMILES O=C(Cn1nnc2ccccc12)N(C(C(=O)NCc1ccccc1)c1ccsc1)c1ccc(NC(=O)C2CC2)cc1
Show InChI InChI=1S/C31H28N6O3S/c38-28(19-36-27-9-5-4-8-26(27)34-35-36)37(25-14-12-24(13-15-25)33-30(39)22-10-11-22)29(23-16-17-41-20-23)31(40)32-18-21-6-2-1-3-7-21/h1-9,12-17,20,22,29H,10-11,18-19H2,(H,32,40)(H,33,39)
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n/an/a 2.20E+3n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(BtCoV)		BDBM420363
PNG
(US9975885, Compound 14)
Show SMILES COc1cccc(c1)C(N(C(=O)Cn1nnc2ccccc12)c1ccc(NC(=O)C(C)C)cc1)C(=O)NCc1ccccc1
Show InChI InChI=1S/C34H34N6O4/c1-23(2)33(42)36-26-16-18-27(19-17-26)40(31(41)22-39-30-15-8-7-14-29(30)37-38-39)32(25-12-9-13-28(20-25)44-3)34(43)35-21-24-10-5-4-6-11-24/h4-20,23,32H,21-22H2,1-3H3,(H,35,43)(H,36,42)
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n/an/a 2.20E+3n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM420996
PNG
(US9975885, Compound 77)
Show SMILES CC(C)(C)c1ccc(cc1)N(C(C(=O)NC1CCCCC1)c1cccnc1)C(=O)c1c[nH]cn1
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n/an/a 2.30E+3n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(BtCoV)		BDBM420996
PNG
(US9975885, Compound 77)
Show SMILES CC(C)(C)c1ccc(cc1)N(C(C(=O)NC1CCCCC1)c1cccnc1)C(=O)c1c[nH]cn1
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PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(BtCoV)		BDBM420973
PNG
(US9975885, Compound 29)
Show SMILES CC(C)NC(=O)C(N(C(=O)Cn1nnc2ccccc12)c1ccc(NC(=O)C2CC2)cc1)c1ccsc1
Show InChI InChI=1S/C27H28N6O3S/c1-17(2)28-27(36)25(19-13-14-37-16-19)33(21-11-9-20(10-12-21)29-26(35)18-7-8-18)24(34)15-32-23-6-4-3-5-22(23)30-31-32/h3-6,9-14,16-18,25H,7-8,15H2,1-2H3,(H,28,36)(H,29,35)
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PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(BtCoV)		BDBM420363
PNG
(US9975885, Compound 14)
Show SMILES COc1cccc(c1)C(N(C(=O)Cn1nnc2ccccc12)c1ccc(NC(=O)C(C)C)cc1)C(=O)NCc1ccccc1
Show InChI InChI=1S/C34H34N6O4/c1-23(2)33(42)36-26-16-18-27(19-17-26)40(31(41)22-39-30-15-8-7-14-29(30)37-38-39)32(25-12-9-13-28(20-25)44-3)34(43)35-21-24-10-5-4-6-11-24/h4-20,23,32H,21-22H2,1-3H3,(H,35,43)(H,36,42)
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n/an/a 2.40E+3n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(BtCoV)		BDBM420349
PNG
(US9975885, Compound 6)
Show SMILES CC(C)C(=O)Nc1ccc(cc1)N(C(C(=O)NCc1cccnc1)c1cccc(F)c1)C(=O)Cn1nnc2ccccc12
Show InChI InChI=1S/C32H30FN7O3/c1-21(2)31(42)36-25-12-14-26(15-13-25)40(29(41)20-39-28-11-4-3-10-27(28)37-38-39)30(23-8-5-9-24(33)17-23)32(43)35-19-22-7-6-16-34-18-22/h3-18,21,30H,19-20H2,1-2H3,(H,35,43)(H,36,42)
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n/an/a 2.50E+3n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(HCoV-HKU1)		BDBM420352
PNG
(US9975885, Compound 13)
Show SMILES COc1ccc(cc1)C(N(C(=O)Cn1nnc2ccccc12)c1ccc(NC(=O)C(C)C)cc1)C(=O)NCc1ccccc1
Show InChI InChI=1S/C34H34N6O4/c1-23(2)33(42)36-26-15-17-27(18-16-26)40(31(41)22-39-30-12-8-7-11-29(30)37-38-39)32(25-13-19-28(44-3)20-14-25)34(43)35-21-24-9-5-4-6-10-24/h4-20,23,32H,21-22H2,1-3H3,(H,35,43)(H,36,42)
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n/an/a 2.50E+3n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(BtCoV)		BDBM420960
PNG
(US9975885, Compound 19)
Show SMILES CC(C)C(=O)Nc1ccc(cc1)N(C(C(=O)NCc1ccccc1)c1cccc(F)c1)C(=O)Cn1cnc2ccccc12
Show InChI InChI=1S/C34H32FN5O3/c1-23(2)33(42)38-27-15-17-28(18-16-27)40(31(41)21-39-22-37-29-13-6-7-14-30(29)39)32(25-11-8-12-26(35)19-25)34(43)36-20-24-9-4-3-5-10-24/h3-19,22-23,32H,20-21H2,1-2H3,(H,36,43)(H,38,42)
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n/an/a 2.50E+3n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(BtCoV)		BDBM420993
PNG
(US9975885, Compound 47)
Show SMILES CC(C)(C)c1ccc(cc1)N(C(C(=O)NC1CCCC1)c1cccnc1)C(=O)c1c[nH]cn1
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n/an/a 2.50E+3n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(HCoV-OC43)		BDBM420974
PNG
(US9975885, Compound 30)
Show SMILES CC(C)CNC(=O)C(N(C(=O)Cn1nnc2ccccc12)c1ccc(NC(=O)C2CC2)cc1)c1ccsc1
Show InChI InChI=1S/C28H30N6O3S/c1-18(2)15-29-28(37)26(20-13-14-38-17-20)34(22-11-9-21(10-12-22)30-27(36)19-7-8-19)25(35)16-33-24-6-4-3-5-23(24)31-32-33/h3-6,9-14,17-19,26H,7-8,15-16H2,1-2H3,(H,29,37)(H,30,36)
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n/an/a 2.70E+3n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(HCoV-OC43)		BDBM420977
PNG
(US9975885, Compound 32)
Show SMILES O=C(Cn1nnc2ccccc12)N(C(C(=O)NC1CC1)c1ccsc1)c1ccc(NC(=O)C2CC2)cc1
Show InChI InChI=1S/C27H26N6O3S/c34-24(15-32-23-4-2-1-3-22(23)30-31-32)33(21-11-9-20(10-12-21)28-26(35)17-5-6-17)25(18-13-14-37-16-18)27(36)29-19-7-8-19/h1-4,9-14,16-17,19,25H,5-8,15H2,(H,28,35)(H,29,36)
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n/an/a 2.80E+3n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(BtCoV)		BDBM420960
PNG
(US9975885, Compound 19)
Show SMILES CC(C)C(=O)Nc1ccc(cc1)N(C(C(=O)NCc1ccccc1)c1cccc(F)c1)C(=O)Cn1cnc2ccccc12
Show InChI InChI=1S/C34H32FN5O3/c1-23(2)33(42)38-27-15-17-28(18-16-27)40(31(41)21-39-22-37-29-13-6-7-14-30(29)39)32(25-11-8-12-26(35)19-25)34(43)36-20-24-9-4-3-5-10-24/h3-19,22-23,32H,20-21H2,1-2H3,(H,36,43)(H,38,42)
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n/an/a 2.90E+3n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(HCoV-NL63)		BDBM420980
PNG
(US9975885, Compound 37)
Show SMILES O=C(Cn1nnc2ccccc12)N(C(C(=O)NCc1ccccc1)c1ccsc1)c1ccc(NC(=O)C2CC2)cc1
Show InChI InChI=1S/C31H28N6O3S/c38-28(19-36-27-9-5-4-8-26(27)34-35-36)37(25-14-12-24(13-15-25)33-30(39)22-10-11-22)29(23-16-17-41-20-23)31(40)32-18-21-6-2-1-3-7-21/h1-9,12-17,20,22,29H,10-11,18-19H2,(H,32,40)(H,33,39)
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n/an/a 3.00E+3n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(Feline coronavirus (strain FIPV WSU-79/1146) (FCoV...)		BDBM420996
PNG
(US9975885, Compound 77)
Show SMILES CC(C)(C)c1ccc(cc1)N(C(C(=O)NC1CCCCC1)c1cccnc1)C(=O)c1c[nH]cn1
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n/an/a 3.30E+3n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(HCoV-HKU1)		BDBM420993
PNG
(US9975885, Compound 47)
Show SMILES CC(C)(C)c1ccc(cc1)N(C(C(=O)NC1CCCC1)c1cccnc1)C(=O)c1c[nH]cn1
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n/an/a 3.40E+3n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(PEDV)		BDBM420994
PNG
(US9975885, Compound 48)
Show SMILES CC(C)(C)c1ccc(cc1)N(C(C(=O)NCc1ccccc1)c1cccnc1)C(=O)c1c[nH]cn1
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n/an/a 3.40E+3n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(BtCoV)		BDBM420961
PNG
(US9975885, Compound 2P | acs.jmedchem.1c00409_ST.4...)
Show SMILES CC(C)(C)NC(=O)C(N(C(=O)Cn1nnc2ccccc12)c1ccc(NC(=O)C2CC2)cc1)c1ccsc1
Show InChI InChI=1S/C28H30N6O3S/c1-28(2,3)30-27(37)25(19-14-15-38-17-19)34(21-12-10-20(11-13-21)29-26(36)18-8-9-18)24(35)16-33-23-7-5-4-6-22(23)31-32-33/h4-7,10-15,17-18,25H,8-9,16H2,1-3H3,(H,29,36)(H,30,37)
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n/an/a 3.50E+3n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM420363
PNG
(US9975885, Compound 14)
Show SMILES COc1cccc(c1)C(N(C(=O)Cn1nnc2ccccc12)c1ccc(NC(=O)C(C)C)cc1)C(=O)NCc1ccccc1
Show InChI InChI=1S/C34H34N6O4/c1-23(2)33(42)36-26-16-18-27(19-17-26)40(31(41)22-39-30-15-8-7-14-29(30)37-38-39)32(25-12-9-13-28(20-25)44-3)34(43)35-21-24-10-5-4-6-11-24/h4-20,23,32H,21-22H2,1-3H3,(H,35,43)(H,36,42)
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n/an/a 3.50E+3n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(BtCoV)		BDBM420991
PNG
(US9975885, Compound 44)
Show SMILES CC(C)(C)CNC(=O)C(N(C(=O)c1c[nH]cn1)c1ccc(cc1)C(C)(C)C)c1cccnc1
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n/an/a 3.60E+3n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(BtCoV)		BDBM420996
PNG
(US9975885, Compound 77)
Show SMILES CC(C)(C)c1ccc(cc1)N(C(C(=O)NC1CCCCC1)c1cccnc1)C(=O)c1c[nH]cn1
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PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(HCoV-NL63)		BDBM420978
PNG
(US9975885, Compound 33)
Show SMILES O=C(Cn1nnc2ccccc12)N(C(C(=O)NC1CCCC1)c1ccsc1)c1ccc(NC(=O)C2CC2)cc1
Show InChI InChI=1S/C29H30N6O3S/c36-26(17-34-25-8-4-3-7-24(25)32-33-34)35(23-13-11-22(12-14-23)30-28(37)19-9-10-19)27(20-15-16-39-18-20)29(38)31-21-5-1-2-6-21/h3-4,7-8,11-16,18-19,21,27H,1-2,5-6,9-10,17H2,(H,30,37)(H,31,38)
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n/an/a 3.70E+3n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(HCoV-HKU1)		BDBM420960
PNG
(US9975885, Compound 19)
Show SMILES CC(C)C(=O)Nc1ccc(cc1)N(C(C(=O)NCc1ccccc1)c1cccc(F)c1)C(=O)Cn1cnc2ccccc12
Show InChI InChI=1S/C34H32FN5O3/c1-23(2)33(42)38-27-15-17-28(18-16-27)40(31(41)21-39-22-37-29-13-6-7-14-30(29)39)32(25-11-8-12-26(35)19-25)34(43)36-20-24-9-4-3-5-10-24/h3-19,22-23,32H,20-21H2,1-2H3,(H,36,43)(H,38,42)
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n/an/a 3.70E+3n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(PEDV)		BDBM420983
PNG
(US9975885, Compound 3P | med.21724, Compound 125)
Show SMILES CC(C)(C)NC(=O)C(N(C(=O)c1c[nH]cn1)c1ccc(cc1)C(C)(C)C)c1cccnc1
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n/an/a 3.80E+3n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(BtCoV)		BDBM420961
PNG
(US9975885, Compound 2P | acs.jmedchem.1c00409_ST.4...)
Show SMILES CC(C)(C)NC(=O)C(N(C(=O)Cn1nnc2ccccc12)c1ccc(NC(=O)C2CC2)cc1)c1ccsc1
Show InChI InChI=1S/C28H30N6O3S/c1-28(2,3)30-27(37)25(19-14-15-38-17-19)34(21-12-10-20(11-13-21)29-26(36)18-8-9-18)24(35)16-33-23-7-5-4-6-22(23)31-32-33/h4-7,10-15,17-18,25H,8-9,16H2,1-3H3,(H,29,36)(H,30,37)
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n/an/a 3.80E+3n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(HCoV-OC43)		BDBM420960
PNG
(US9975885, Compound 19)
Show SMILES CC(C)C(=O)Nc1ccc(cc1)N(C(C(=O)NCc1ccccc1)c1cccc(F)c1)C(=O)Cn1cnc2ccccc12
Show InChI InChI=1S/C34H32FN5O3/c1-23(2)33(42)38-27-15-17-28(18-16-27)40(31(41)21-39-22-37-29-13-6-7-14-30(29)39)32(25-11-8-12-26(35)19-25)34(43)36-20-24-9-4-3-5-10-24/h3-19,22-23,32H,20-21H2,1-2H3,(H,36,43)(H,38,42)
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n/an/a 3.90E+3n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(BtCoV)		BDBM420954
PNG
(US9975885, Compound 15)
Show SMILES CC(C)C(=O)Nc1ccc(cc1)N(C(C(=O)NCc1ccccc1)c1cccnc1)C(=O)Cn1nnc2ccccc12
Show InChI InChI=1S/C32H31N7O3/c1-22(2)31(41)35-25-14-16-26(17-15-25)39(29(40)21-38-28-13-7-6-12-27(28)36-37-38)30(24-11-8-18-33-20-24)32(42)34-19-23-9-4-3-5-10-23/h3-18,20,22,30H,19,21H2,1-2H3,(H,34,42)(H,35,41)
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n/an/a 4.00E+3n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(HCoV-NL63)		BDBM420974
PNG
(US9975885, Compound 30)
Show SMILES CC(C)CNC(=O)C(N(C(=O)Cn1nnc2ccccc12)c1ccc(NC(=O)C2CC2)cc1)c1ccsc1
Show InChI InChI=1S/C28H30N6O3S/c1-18(2)15-29-28(37)26(20-13-14-38-17-20)34(22-11-9-21(10-12-22)30-27(36)19-7-8-19)25(35)16-33-24-6-4-3-5-23(24)31-32-33/h3-6,9-14,17-19,26H,7-8,15-16H2,1-2H3,(H,29,37)(H,30,36)
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n/an/a 4.20E+3n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM420975
PNG
(US9975885, Compound 31)
Show SMILES CC(C)(C)CNC(=O)C(N(C(=O)Cn1nnc2ccccc12)c1ccc(NC(=O)C2CC2)cc1)c1ccsc1
Show InChI InChI=1S/C29H32N6O3S/c1-29(2,3)18-30-28(38)26(20-14-15-39-17-20)35(22-12-10-21(11-13-22)31-27(37)19-8-9-19)25(36)16-34-24-7-5-4-6-23(24)32-33-34/h4-7,10-15,17,19,26H,8-9,16,18H2,1-3H3,(H,30,38)(H,31,37)
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PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM420978
PNG
(US9975885, Compound 33)
Show SMILES O=C(Cn1nnc2ccccc12)N(C(C(=O)NC1CCCC1)c1ccsc1)c1ccc(NC(=O)C2CC2)cc1
Show InChI InChI=1S/C29H30N6O3S/c36-26(17-34-25-8-4-3-7-24(25)32-33-34)35(23-13-11-22(12-14-23)30-28(37)19-9-10-19)27(20-15-16-39-18-20)29(38)31-21-5-1-2-6-21/h3-4,7-8,11-16,18-19,21,27H,1-2,5-6,9-10,17H2,(H,30,37)(H,31,38)
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PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(BtCoV)		BDBM420991
PNG
(US9975885, Compound 44)
Show SMILES CC(C)(C)CNC(=O)C(N(C(=O)c1c[nH]cn1)c1ccc(cc1)C(C)(C)C)c1cccnc1
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n/an/a 4.20E+3n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(PEDV)		BDBM420992
PNG
(US9975885, Compound 46)
Show SMILES CC(C)(C)c1ccc(cc1)N(C(C(=O)NC1CC1)c1cccnc1)C(=O)c1c[nH]cn1
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n/an/a 4.30E+3n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(BtCoV)		BDBM420989
PNG
(US9975885, Compound 42)
Show SMILES CC(C)(C)NC(=O)C(N(C(=O)c1c[nH]cn1)c1ccc(cc1)C1CCCCC1)c1cccnc1
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PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(HCoV-OC43)		BDBM420981
PNG
(US9975885, Compound 64)
Show SMILES CC(C)(C)OC(=O)CNC(=O)C(N(C(=O)Cn1nnc2ccccc12)c1ccc(NC(=O)C2CC2)cc1)c1ccsc1
Show InChI InChI=1S/C30H32N6O5S/c1-30(2,3)41-26(38)16-31-29(40)27(20-14-15-42-18-20)36(22-12-10-21(11-13-22)32-28(39)19-8-9-19)25(37)17-35-24-7-5-4-6-23(24)33-34-35/h4-7,10-15,18-19,27H,8-9,16-17H2,1-3H3,(H,31,40)(H,32,39)
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n/an/a 4.50E+3n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(BtCoV)		BDBM420990
PNG
(US9975885, Compound 43)
Show SMILES CC(C)CNC(=O)C(N(C(=O)c1c[nH]cn1)c1ccc(cc1)C(C)(C)C)c1cccnc1
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n/an/a 4.60E+3n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(HCoV-HKU1)		BDBM420996
PNG
(US9975885, Compound 77)
Show SMILES CC(C)(C)c1ccc(cc1)N(C(C(=O)NC1CCCCC1)c1cccnc1)C(=O)c1c[nH]cn1
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n/an/a 5.00E+3n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(HCoV-HKU1)		BDBM420988
PNG
(US9975885, Compound 41)
Show SMILES CC(C)(C)NC(=O)C(N(C(=O)c1c[nH]cn1)c1ccc(cc1)C1CCCC1)c1cccnc1
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n/an/a 5.00E+3n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(HCoV-NL63)		BDBM420996
PNG
(US9975885, Compound 77)
Show SMILES CC(C)(C)c1ccc(cc1)N(C(C(=O)NC1CCCCC1)c1cccnc1)C(=O)c1c[nH]cn1
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n/an/a 5.10E+3n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM420988
PNG
(US9975885, Compound 41)
Show SMILES CC(C)(C)NC(=O)C(N(C(=O)c1c[nH]cn1)c1ccc(cc1)C1CCCC1)c1cccnc1
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PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM420349
PNG
(US9975885, Compound 6)
Show SMILES CC(C)C(=O)Nc1ccc(cc1)N(C(C(=O)NCc1cccnc1)c1cccc(F)c1)C(=O)Cn1nnc2ccccc12
Show InChI InChI=1S/C32H30FN7O3/c1-21(2)31(42)36-25-12-14-26(15-13-25)40(29(41)20-39-28-11-4-3-10-27(28)37-38-39)30(23-8-5-9-24(33)17-23)32(43)35-19-22-7-6-16-34-18-22/h3-18,21,30H,19-20H2,1-2H3,(H,35,43)(H,36,42)
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PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(BtCoV)		BDBM420990
PNG
(US9975885, Compound 43)
Show SMILES CC(C)CNC(=O)C(N(C(=O)c1c[nH]cn1)c1ccc(cc1)C(C)(C)C)c1cccnc1
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PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(HCoV-OC43)		BDBM420975
PNG
(US9975885, Compound 31)
Show SMILES CC(C)(C)CNC(=O)C(N(C(=O)Cn1nnc2ccccc12)c1ccc(NC(=O)C2CC2)cc1)c1ccsc1
Show InChI InChI=1S/C29H32N6O3S/c1-29(2,3)18-30-28(38)26(20-14-15-39-17-20)35(22-12-10-21(11-13-22)31-27(37)19-8-9-19)25(36)16-34-24-7-5-4-6-23(24)32-33-34/h4-7,10-15,17,19,26H,8-9,16,18H2,1-3H3,(H,30,38)(H,31,37)
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PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(HCoV-HKU1)		BDBM420990
PNG
(US9975885, Compound 43)
Show SMILES CC(C)CNC(=O)C(N(C(=O)c1c[nH]cn1)c1ccc(cc1)C(C)(C)C)c1cccnc1
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PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM420990
PNG
(US9975885, Compound 43)
Show SMILES CC(C)CNC(=O)C(N(C(=O)c1c[nH]cn1)c1ccc(cc1)C(C)(C)C)c1cccnc1
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n/an/a 5.90E+3n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(BtCoV)		BDBM420983
PNG
(US9975885, Compound 3P | med.21724, Compound 125)
Show SMILES CC(C)(C)NC(=O)C(N(C(=O)c1c[nH]cn1)c1ccc(cc1)C(C)(C)C)c1cccnc1
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n/an/a 6.20E+3n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM420983
PNG
(US9975885, Compound 3P | med.21724, Compound 125)
Show SMILES CC(C)(C)NC(=O)C(N(C(=O)c1c[nH]cn1)c1ccc(cc1)C(C)(C)C)c1cccnc1
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PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM420989
PNG
(US9975885, Compound 42)
Show SMILES CC(C)(C)NC(=O)C(N(C(=O)c1c[nH]cn1)c1ccc(cc1)C1CCCCC1)c1cccnc1
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PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(HCoV-NL63)		BDBM420993
PNG
(US9975885, Compound 47)
Show SMILES CC(C)(C)c1ccc(cc1)N(C(C(=O)NC1CCCC1)c1cccnc1)C(=O)c1c[nH]cn1
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n/an/a 6.30E+3n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM420991
PNG
(US9975885, Compound 44)
Show SMILES CC(C)(C)CNC(=O)C(N(C(=O)c1c[nH]cn1)c1ccc(cc1)C(C)(C)C)c1cccnc1
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PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM420981
PNG
(US9975885, Compound 64)
Show SMILES CC(C)(C)OC(=O)CNC(=O)C(N(C(=O)Cn1nnc2ccccc12)c1ccc(NC(=O)C2CC2)cc1)c1ccsc1
Show InChI InChI=1S/C30H32N6O5S/c1-30(2,3)41-26(38)16-31-29(40)27(20-14-15-42-18-20)36(22-12-10-21(11-13-22)32-28(39)19-8-9-19)25(37)17-35-24-7-5-4-6-23(24)33-34-35/h4-7,10-15,18-19,27H,8-9,16-17H2,1-3H3,(H,31,40)(H,32,39)
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n/an/a 6.30E+3n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(BtCoV)		BDBM420993
PNG
(US9975885, Compound 47)
Show SMILES CC(C)(C)c1ccc(cc1)N(C(C(=O)NC1CCCC1)c1cccnc1)C(=O)c1c[nH]cn1
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n/an/a 6.40E+3n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(HCoV-HKU1)		BDBM420981
PNG
(US9975885, Compound 64)
Show SMILES CC(C)(C)OC(=O)CNC(=O)C(N(C(=O)Cn1nnc2ccccc12)c1ccc(NC(=O)C2CC2)cc1)c1ccsc1
Show InChI InChI=1S/C30H32N6O5S/c1-30(2,3)41-26(38)16-31-29(40)27(20-14-15-42-18-20)36(22-12-10-21(11-13-22)32-28(39)19-8-9-19)25(37)17-35-24-7-5-4-6-23(24)33-34-35/h4-7,10-15,18-19,27H,8-9,16-17H2,1-3H3,(H,31,40)(H,32,39)
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n/an/a 6.50E+3n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(HCoV-HKU1)		BDBM420987
PNG
(US9975885, Compound 40)
Show SMILES CC(C)(C)NC(=O)C(N(C(=O)c1c[nH]cn1)c1ccc(cc1)C1CCC1)c1cccnc1
PDB

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n/an/a 6.60E+3n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM420994
PNG
(US9975885, Compound 48)
Show SMILES CC(C)(C)c1ccc(cc1)N(C(C(=O)NCc1ccccc1)c1cccnc1)C(=O)c1c[nH]cn1
PDB
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PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(Feline coronavirus (strain FIPV WSU-79/1146) (FCoV...)		BDBM420337
PNG
(US9975885, Compound 1P)
Show SMILES CC(C)C(=O)Nc1ccc(cc1)N(C(C(=O)NCc1ccccc1)c1cccc(F)c1)C(=O)Cn1nnc2ccccc12
Show InChI InChI=1S/C33H31FN6O3/c1-22(2)32(42)36-26-15-17-27(18-16-26)40(30(41)21-39-29-14-7-6-13-28(29)37-38-39)31(24-11-8-12-25(34)19-24)33(43)35-20-23-9-4-3-5-10-23/h3-19,22,31H,20-21H2,1-2H3,(H,35,43)(H,36,42)
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n/an/a 6.70E+3n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(HCoV-HKU1)		BDBM420349
PNG
(US9975885, Compound 6)
Show SMILES CC(C)C(=O)Nc1ccc(cc1)N(C(C(=O)NCc1cccnc1)c1cccc(F)c1)C(=O)Cn1nnc2ccccc12
Show InChI InChI=1S/C32H30FN7O3/c1-21(2)31(42)36-25-12-14-26(15-13-25)40(29(41)20-39-28-11-4-3-10-27(28)37-38-39)30(23-8-5-9-24(33)17-23)32(43)35-19-22-7-6-16-34-18-22/h3-18,21,30H,19-20H2,1-2H3,(H,35,43)(H,36,42)
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n/an/a 6.80E+3n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(Feline coronavirus (strain FIPV WSU-79/1146) (FCoV...)		BDBM420993
PNG
(US9975885, Compound 47)
Show SMILES CC(C)(C)c1ccc(cc1)N(C(C(=O)NC1CCCC1)c1cccnc1)C(=O)c1c[nH]cn1
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n/an/a 6.90E+3n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(HCoV-OC43)		BDBM420337
PNG
(US9975885, Compound 1P)
Show SMILES CC(C)C(=O)Nc1ccc(cc1)N(C(C(=O)NCc1ccccc1)c1cccc(F)c1)C(=O)Cn1nnc2ccccc12
Show InChI InChI=1S/C33H31FN6O3/c1-22(2)32(42)36-26-15-17-27(18-16-26)40(30(41)21-39-29-14-7-6-13-28(29)37-38-39)31(24-11-8-12-25(34)19-24)33(43)35-20-23-9-4-3-5-10-23/h3-19,22,31H,20-21H2,1-2H3,(H,35,43)(H,36,42)
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n/an/a 6.90E+3n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(HCoV-OC43)		BDBM420996
PNG
(US9975885, Compound 77)
Show SMILES CC(C)(C)c1ccc(cc1)N(C(C(=O)NC1CCCCC1)c1cccnc1)C(=O)c1c[nH]cn1
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n/an/a 7.00E+3n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM420985
PNG
(US9975885, Compound 38)
Show SMILES CC(C)Cc1ccc(cc1)N(C(C(=O)NC(C)(C)C)c1cccnc1)C(=O)c1c[nH]cn1
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n/an/a 7.00E+3n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(BtCoV)		BDBM420983
PNG
(US9975885, Compound 3P | med.21724, Compound 125)
Show SMILES CC(C)(C)NC(=O)C(N(C(=O)c1c[nH]cn1)c1ccc(cc1)C(C)(C)C)c1cccnc1
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n/an/a 7.00E+3n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(HCoV-OC43)		BDBM420978
PNG
(US9975885, Compound 33)
Show SMILES O=C(Cn1nnc2ccccc12)N(C(C(=O)NC1CCCC1)c1ccsc1)c1ccc(NC(=O)C2CC2)cc1
Show InChI InChI=1S/C29H30N6O3S/c36-26(17-34-25-8-4-3-7-24(25)32-33-34)35(23-13-11-22(12-14-23)30-28(37)19-9-10-19)27(20-15-16-39-18-20)29(38)31-21-5-1-2-6-21/h3-4,7-8,11-16,18-19,21,27H,1-2,5-6,9-10,17H2,(H,30,37)(H,31,38)
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n/an/a 7.30E+3n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(HCoV-HKU1)		BDBM420979
PNG
(US9975885, Compound 34)
Show SMILES O=C(Cn1nnc2ccccc12)N(C(C(=O)NCc1cccnc1)c1ccsc1)c1ccc(NC(=O)C2CC2)cc1
Show InChI InChI=1S/C30H27N7O3S/c38-27(18-36-26-6-2-1-5-25(26)34-35-36)37(24-11-9-23(10-12-24)33-29(39)21-7-8-21)28(22-13-15-41-19-22)30(40)32-17-20-4-3-14-31-16-20/h1-6,9-16,19,21,28H,7-8,17-18H2,(H,32,40)(H,33,39)
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n/an/a 7.40E+3n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(HCoV-OC43)		BDBM420993
PNG
(US9975885, Compound 47)
Show SMILES CC(C)(C)c1ccc(cc1)N(C(C(=O)NC1CCCC1)c1cccnc1)C(=O)c1c[nH]cn1
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n/an/a 7.70E+3n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(BtCoV)		BDBM420985
PNG
(US9975885, Compound 38)
Show SMILES CC(C)Cc1ccc(cc1)N(C(C(=O)NC(C)(C)C)c1cccnc1)C(=O)c1c[nH]cn1
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n/an/a 7.70E+3n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(HCoV-HKU1)		BDBM420992
PNG
(US9975885, Compound 46)
Show SMILES CC(C)(C)c1ccc(cc1)N(C(C(=O)NC1CC1)c1cccnc1)C(=O)c1c[nH]cn1
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n/an/a 7.80E+3n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(HCoV-HKU1)		BDBM420994
PNG
(US9975885, Compound 48)
Show SMILES CC(C)(C)c1ccc(cc1)N(C(C(=O)NCc1ccccc1)c1cccnc1)C(=O)c1c[nH]cn1
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n/an/a 8.00E+3n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(HCoV-NL63)		BDBM420973
PNG
(US9975885, Compound 29)
Show SMILES CC(C)NC(=O)C(N(C(=O)Cn1nnc2ccccc12)c1ccc(NC(=O)C2CC2)cc1)c1ccsc1
Show InChI InChI=1S/C27H28N6O3S/c1-17(2)28-27(36)25(19-13-14-37-16-19)33(21-11-9-20(10-12-21)29-26(35)18-7-8-18)24(34)15-32-23-6-4-3-5-22(23)30-31-32/h3-6,9-14,16-18,25H,7-8,15H2,1-2H3,(H,28,36)(H,29,35)
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n/an/a 8.10E+3n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM420977
PNG
(US9975885, Compound 32)
Show SMILES O=C(Cn1nnc2ccccc12)N(C(C(=O)NC1CC1)c1ccsc1)c1ccc(NC(=O)C2CC2)cc1
Show InChI InChI=1S/C27H26N6O3S/c34-24(15-32-23-4-2-1-3-22(23)30-31-32)33(21-11-9-20(10-12-21)28-26(35)17-5-6-17)25(18-13-14-37-16-18)27(36)29-19-7-8-19/h1-4,9-14,16-17,19,25H,5-8,15H2,(H,28,35)(H,29,36)
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n/an/a 8.20E+3n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(HCoV-NL63)		BDBM420991
PNG
(US9975885, Compound 44)
Show SMILES CC(C)(C)CNC(=O)C(N(C(=O)c1c[nH]cn1)c1ccc(cc1)C(C)(C)C)c1cccnc1
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n/an/a 8.20E+3n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM420973
PNG
(US9975885, Compound 29)
Show SMILES CC(C)NC(=O)C(N(C(=O)Cn1nnc2ccccc12)c1ccc(NC(=O)C2CC2)cc1)c1ccsc1
Show InChI InChI=1S/C27H28N6O3S/c1-17(2)28-27(36)25(19-13-14-37-16-19)33(21-11-9-20(10-12-21)29-26(35)18-7-8-18)24(34)15-32-23-6-4-3-5-22(23)30-31-32/h3-6,9-14,16-18,25H,7-8,15H2,1-2H3,(H,28,36)(H,29,35)
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n/an/a 8.30E+3n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(PEDV)		BDBM420349
PNG
(US9975885, Compound 6)
Show SMILES CC(C)C(=O)Nc1ccc(cc1)N(C(C(=O)NCc1cccnc1)c1cccc(F)c1)C(=O)Cn1nnc2ccccc12
Show InChI InChI=1S/C32H30FN7O3/c1-21(2)31(42)36-25-12-14-26(15-13-25)40(29(41)20-39-28-11-4-3-10-27(28)37-38-39)30(23-8-5-9-24(33)17-23)32(43)35-19-22-7-6-16-34-18-22/h3-18,21,30H,19-20H2,1-2H3,(H,35,43)(H,36,42)
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n/an/a 8.30E+3n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(HCoV-HKU1)		BDBM420983
PNG
(US9975885, Compound 3P | med.21724, Compound 125)
Show SMILES CC(C)(C)NC(=O)C(N(C(=O)c1c[nH]cn1)c1ccc(cc1)C(C)(C)C)c1cccnc1
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n/an/a 8.40E+3n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(HCoV-NL63)		BDBM420981
PNG
(US9975885, Compound 64)
Show SMILES CC(C)(C)OC(=O)CNC(=O)C(N(C(=O)Cn1nnc2ccccc12)c1ccc(NC(=O)C2CC2)cc1)c1ccsc1
Show InChI InChI=1S/C30H32N6O5S/c1-30(2,3)41-26(38)16-31-29(40)27(20-14-15-42-18-20)36(22-12-10-21(11-13-22)32-28(39)19-8-9-19)25(37)17-35-24-7-5-4-6-23(24)33-34-35/h4-7,10-15,18-19,27H,8-9,16-17H2,1-3H3,(H,31,40)(H,32,39)
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n/an/a 8.70E+3n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(PEDV)		BDBM420981
PNG
(US9975885, Compound 64)
Show SMILES CC(C)(C)OC(=O)CNC(=O)C(N(C(=O)Cn1nnc2ccccc12)c1ccc(NC(=O)C2CC2)cc1)c1ccsc1
Show InChI InChI=1S/C30H32N6O5S/c1-30(2,3)41-26(38)16-31-29(40)27(20-14-15-42-18-20)36(22-12-10-21(11-13-22)32-28(39)19-8-9-19)25(37)17-35-24-7-5-4-6-23(24)33-34-35/h4-7,10-15,18-19,27H,8-9,16-17H2,1-3H3,(H,31,40)(H,32,39)
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n/an/a 8.70E+3n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(BtCoV)		BDBM420987
PNG
(US9975885, Compound 40)
Show SMILES CC(C)(C)NC(=O)C(N(C(=O)c1c[nH]cn1)c1ccc(cc1)C1CCC1)c1cccnc1
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n/an/a 8.70E+3n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(HCoV-OC43)		BDBM420979
PNG
(US9975885, Compound 34)
Show SMILES O=C(Cn1nnc2ccccc12)N(C(C(=O)NCc1cccnc1)c1ccsc1)c1ccc(NC(=O)C2CC2)cc1
Show InChI InChI=1S/C30H27N7O3S/c38-27(18-36-26-6-2-1-5-25(26)34-35-36)37(24-11-9-23(10-12-24)33-29(39)21-7-8-21)28(22-13-15-41-19-22)30(40)32-17-20-4-3-14-31-16-20/h1-6,9-16,19,21,28H,7-8,17-18H2,(H,32,40)(H,33,39)
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n/an/a 8.90E+3n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM420961
PNG
(US9975885, Compound 2P | acs.jmedchem.1c00409_ST.4...)
Show SMILES CC(C)(C)NC(=O)C(N(C(=O)Cn1nnc2ccccc12)c1ccc(NC(=O)C2CC2)cc1)c1ccsc1
Show InChI InChI=1S/C28H30N6O3S/c1-28(2,3)30-27(37)25(19-14-15-38-17-19)34(21-12-10-20(11-13-21)29-26(36)18-8-9-18)24(35)16-33-23-7-5-4-6-22(23)31-32-33/h4-7,10-15,17-18,25H,8-9,16H2,1-3H3,(H,29,36)(H,30,37)
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n/an/a 8.90E+3n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(BtCoV)		BDBM420992
PNG
(US9975885, Compound 46)
Show SMILES CC(C)(C)c1ccc(cc1)N(C(C(=O)NC1CC1)c1cccnc1)C(=O)c1c[nH]cn1
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n/an/a 8.90E+3n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(HCoV-HKU1)		BDBM420991
PNG
(US9975885, Compound 44)
Show SMILES CC(C)(C)CNC(=O)C(N(C(=O)c1c[nH]cn1)c1ccc(cc1)C(C)(C)C)c1cccnc1
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n/an/a 9.00E+3n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(BtCoV)		BDBM420991
PNG
(US9975885, Compound 44)
Show SMILES CC(C)(C)CNC(=O)C(N(C(=O)c1c[nH]cn1)c1ccc(cc1)C(C)(C)C)c1cccnc1
PDB

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n/an/a 9.10E+3n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(BtCoV)		BDBM420987
PNG
(US9975885, Compound 40)
Show SMILES CC(C)(C)NC(=O)C(N(C(=O)c1c[nH]cn1)c1ccc(cc1)C1CCC1)c1cccnc1
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n/an/a 9.60E+3n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(BtCoV)		BDBM420972
PNG
(US9975885, Compound 27)
Show SMILES CC(C)(C)NC(=O)C(N(C(=O)Cn1cnc2ccccc12)c1ccc(NC(=O)C2CC2)cc1)c1ccsc1
Show InChI InChI=1S/C29H31N5O3S/c1-29(2,3)32-28(37)26(20-14-15-38-17-20)34(22-12-10-21(11-13-22)31-27(36)19-8-9-19)25(35)16-33-18-30-23-6-4-5-7-24(23)33/h4-7,10-15,17-19,26H,8-9,16H2,1-3H3,(H,31,36)(H,32,37)
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n/an/a 9.60E+3n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(BtCoV)		BDBM420954
PNG
(US9975885, Compound 15)
Show SMILES CC(C)C(=O)Nc1ccc(cc1)N(C(C(=O)NCc1ccccc1)c1cccnc1)C(=O)Cn1nnc2ccccc12
Show InChI InChI=1S/C32H31N7O3/c1-22(2)31(41)35-25-14-16-26(17-15-25)39(29(40)21-38-28-13-7-6-12-27(28)36-37-38)30(24-11-8-18-33-20-24)32(42)34-19-23-9-4-3-5-10-23/h3-18,20,22,30H,19,21H2,1-2H3,(H,34,42)(H,35,41)
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n/an/a 9.60E+3n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(BtCoV)		BDBM420972
PNG
(US9975885, Compound 27)
Show SMILES CC(C)(C)NC(=O)C(N(C(=O)Cn1cnc2ccccc12)c1ccc(NC(=O)C2CC2)cc1)c1ccsc1
Show InChI InChI=1S/C29H31N5O3S/c1-29(2,3)32-28(37)26(20-14-15-38-17-20)34(22-12-10-21(11-13-22)31-27(36)19-8-9-19)25(35)16-33-18-30-23-6-4-5-7-24(23)33/h4-7,10-15,17-19,26H,8-9,16H2,1-3H3,(H,31,36)(H,32,37)
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n/an/a 9.70E+3n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(HCoV-HKU1)		BDBM420977
PNG
(US9975885, Compound 32)
Show SMILES O=C(Cn1nnc2ccccc12)N(C(C(=O)NC1CC1)c1ccsc1)c1ccc(NC(=O)C2CC2)cc1
Show InChI InChI=1S/C27H26N6O3S/c34-24(15-32-23-4-2-1-3-22(23)30-31-32)33(21-11-9-20(10-12-21)28-26(35)17-5-6-17)25(18-13-14-37-16-18)27(36)29-19-7-8-19/h1-4,9-14,16-17,19,25H,5-8,15H2,(H,28,35)(H,29,36)
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n/an/a 9.80E+3n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM420979
PNG
(US9975885, Compound 34)
Show SMILES O=C(Cn1nnc2ccccc12)N(C(C(=O)NCc1cccnc1)c1ccsc1)c1ccc(NC(=O)C2CC2)cc1
Show InChI InChI=1S/C30H27N7O3S/c38-27(18-36-26-6-2-1-5-25(26)34-35-36)37(24-11-9-23(10-12-24)33-29(39)21-7-8-21)28(22-13-15-41-19-22)30(40)32-17-20-4-3-14-31-16-20/h1-6,9-16,19,21,28H,7-8,17-18H2,(H,32,40)(H,33,39)
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n/an/a 9.90E+3n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM420987
PNG
(US9975885, Compound 40)
Show SMILES CC(C)(C)NC(=O)C(N(C(=O)c1c[nH]cn1)c1ccc(cc1)C1CCC1)c1cccnc1
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n/an/a 9.90E+3n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(HCoV-OC43)		BDBM420349
PNG
(US9975885, Compound 6)
Show SMILES CC(C)C(=O)Nc1ccc(cc1)N(C(C(=O)NCc1cccnc1)c1cccc(F)c1)C(=O)Cn1nnc2ccccc12
Show InChI InChI=1S/C32H30FN7O3/c1-21(2)31(42)36-25-12-14-26(15-13-25)40(29(41)20-39-28-11-4-3-10-27(28)37-38-39)30(23-8-5-9-24(33)17-23)32(43)35-19-22-7-6-16-34-18-22/h3-18,21,30H,19-20H2,1-2H3,(H,35,43)(H,36,42)
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n/an/a 1.00E+4n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM420974
PNG
(US9975885, Compound 30)
Show SMILES CC(C)CNC(=O)C(N(C(=O)Cn1nnc2ccccc12)c1ccc(NC(=O)C2CC2)cc1)c1ccsc1
Show InChI InChI=1S/C28H30N6O3S/c1-18(2)15-29-28(37)26(20-13-14-38-17-20)34(22-11-9-21(10-12-22)30-27(36)19-7-8-19)25(35)16-33-24-6-4-3-5-23(24)31-32-33/h3-6,9-14,17-19,26H,7-8,15-16H2,1-2H3,(H,29,37)(H,30,36)
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n/an/a 1.05E+4n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(BtCoV)		BDBM420990
PNG
(US9975885, Compound 43)
Show SMILES CC(C)CNC(=O)C(N(C(=O)c1c[nH]cn1)c1ccc(cc1)C(C)(C)C)c1cccnc1
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n/an/a 1.05E+4n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(PEDV)		BDBM420988
PNG
(US9975885, Compound 41)
Show SMILES CC(C)(C)NC(=O)C(N(C(=O)c1c[nH]cn1)c1ccc(cc1)C1CCCC1)c1cccnc1
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n/an/a 1.05E+4n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM420954
PNG
(US9975885, Compound 15)
Show SMILES CC(C)C(=O)Nc1ccc(cc1)N(C(C(=O)NCc1ccccc1)c1cccnc1)C(=O)Cn1nnc2ccccc12
Show InChI InChI=1S/C32H31N7O3/c1-22(2)31(41)35-25-14-16-26(17-15-25)39(29(40)21-38-28-13-7-6-12-27(28)36-37-38)30(24-11-8-18-33-20-24)32(42)34-19-23-9-4-3-5-10-23/h3-18,20,22,30H,19,21H2,1-2H3,(H,34,42)(H,35,41)
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n/an/a 1.09E+4n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(BtCoV)		BDBM420985
PNG
(US9975885, Compound 38)
Show SMILES CC(C)Cc1ccc(cc1)N(C(C(=O)NC(C)(C)C)c1cccnc1)C(=O)c1c[nH]cn1
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n/an/a 1.09E+4n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(HCoV-OC43)		BDBM420973
PNG
(US9975885, Compound 29)
Show SMILES CC(C)NC(=O)C(N(C(=O)Cn1nnc2ccccc12)c1ccc(NC(=O)C2CC2)cc1)c1ccsc1
Show InChI InChI=1S/C27H28N6O3S/c1-17(2)28-27(36)25(19-13-14-37-16-19)33(21-11-9-20(10-12-21)29-26(35)18-7-8-18)24(34)15-32-23-6-4-3-5-22(23)30-31-32/h3-6,9-14,16-18,25H,7-8,15H2,1-2H3,(H,28,36)(H,29,35)
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n/an/a 1.11E+4n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(BtCoV)		BDBM420992
PNG
(US9975885, Compound 46)
Show SMILES CC(C)(C)c1ccc(cc1)N(C(C(=O)NC1CC1)c1cccnc1)C(=O)c1c[nH]cn1
PDB

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n/an/a 1.12E+4n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(PEDV)		BDBM420987
PNG
(US9975885, Compound 40)
Show SMILES CC(C)(C)NC(=O)C(N(C(=O)c1c[nH]cn1)c1ccc(cc1)C1CCC1)c1cccnc1
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n/an/a 1.12E+4n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(HCoV-HKU1)		BDBM420989
PNG
(US9975885, Compound 42)
Show SMILES CC(C)(C)NC(=O)C(N(C(=O)c1c[nH]cn1)c1ccc(cc1)C1CCCCC1)c1cccnc1
PDB

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n/an/a 1.16E+4n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(Feline coronavirus (strain FIPV WSU-79/1146) (FCoV...)		BDBM420981
PNG
(US9975885, Compound 64)
Show SMILES CC(C)(C)OC(=O)CNC(=O)C(N(C(=O)Cn1nnc2ccccc12)c1ccc(NC(=O)C2CC2)cc1)c1ccsc1
Show InChI InChI=1S/C30H32N6O5S/c1-30(2,3)41-26(38)16-31-29(40)27(20-14-15-42-18-20)36(22-12-10-21(11-13-22)32-28(39)19-8-9-19)25(37)17-35-24-7-5-4-6-23(24)33-34-35/h4-7,10-15,18-19,27H,8-9,16-17H2,1-3H3,(H,31,40)(H,32,39)
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n/an/a 1.17E+4n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM420992
PNG
(US9975885, Compound 46)
Show SMILES CC(C)(C)c1ccc(cc1)N(C(C(=O)NC1CC1)c1cccnc1)C(=O)c1c[nH]cn1
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n/an/a 1.18E+4n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(HCoV-NL63)		BDBM420975
PNG
(US9975885, Compound 31)
Show SMILES CC(C)(C)CNC(=O)C(N(C(=O)Cn1nnc2ccccc12)c1ccc(NC(=O)C2CC2)cc1)c1ccsc1
Show InChI InChI=1S/C29H32N6O3S/c1-29(2,3)18-30-28(38)26(20-14-15-39-17-20)35(22-12-10-21(11-13-22)31-27(37)19-8-9-19)25(36)16-34-24-7-5-4-6-23(24)32-33-34/h4-7,10-15,17,19,26H,8-9,16,18H2,1-3H3,(H,30,38)(H,31,37)
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n/an/a 1.18E+4n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(HCoV-OC43)		BDBM420990
PNG
(US9975885, Compound 43)
Show SMILES CC(C)CNC(=O)C(N(C(=O)c1c[nH]cn1)c1ccc(cc1)C(C)(C)C)c1cccnc1
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n/an/a 1.24E+4n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(Feline coronavirus (strain FIPV WSU-79/1146) (FCoV...)		BDBM420991
PNG
(US9975885, Compound 44)
Show SMILES CC(C)(C)CNC(=O)C(N(C(=O)c1c[nH]cn1)c1ccc(cc1)C(C)(C)C)c1cccnc1
PDB

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n/an/a 1.25E+4n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM420986
PNG
(US9975885, Compound 39)
Show SMILES CC(C)(C)NC(=O)C(N(C(=O)c1c[nH]cn1)c1ccc(cc1)C1CC1)c1cccnc1
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n/an/a 1.27E+4n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(HCoV-NL63)		BDBM420990
PNG
(US9975885, Compound 43)
Show SMILES CC(C)CNC(=O)C(N(C(=O)c1c[nH]cn1)c1ccc(cc1)C(C)(C)C)c1cccnc1
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n/an/a 1.35E+4n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(HCoV-HKU1)		BDBM420974
PNG
(US9975885, Compound 30)
Show SMILES CC(C)CNC(=O)C(N(C(=O)Cn1nnc2ccccc12)c1ccc(NC(=O)C2CC2)cc1)c1ccsc1
Show InChI InChI=1S/C28H30N6O3S/c1-18(2)15-29-28(37)26(20-13-14-38-17-20)34(22-11-9-21(10-12-22)30-27(36)19-7-8-19)25(35)16-33-24-6-4-3-5-23(24)31-32-33/h3-6,9-14,17-19,26H,7-8,15-16H2,1-2H3,(H,29,37)(H,30,36)
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n/an/a 1.35E+4n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(HCoV-OC43)		BDBM420987
PNG
(US9975885, Compound 40)
Show SMILES CC(C)(C)NC(=O)C(N(C(=O)c1c[nH]cn1)c1ccc(cc1)C1CCC1)c1cccnc1
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n/an/a 1.37E+4n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(HCoV-OC43)		BDBM420983
PNG
(US9975885, Compound 3P | med.21724, Compound 125)
Show SMILES CC(C)(C)NC(=O)C(N(C(=O)c1c[nH]cn1)c1ccc(cc1)C(C)(C)C)c1cccnc1
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n/an/a 1.37E+4n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(Feline coronavirus (strain FIPV WSU-79/1146) (FCoV...)		BDBM420349
PNG
(US9975885, Compound 6)
Show SMILES CC(C)C(=O)Nc1ccc(cc1)N(C(C(=O)NCc1cccnc1)c1cccc(F)c1)C(=O)Cn1nnc2ccccc12
Show InChI InChI=1S/C32H30FN7O3/c1-21(2)31(42)36-25-12-14-26(15-13-25)40(29(41)20-39-28-11-4-3-10-27(28)37-38-39)30(23-8-5-9-24(33)17-23)32(43)35-19-22-7-6-16-34-18-22/h3-18,21,30H,19-20H2,1-2H3,(H,35,43)(H,36,42)
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n/an/a 1.38E+4n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(HCoV-NL63)		BDBM420977
PNG
(US9975885, Compound 32)
Show SMILES O=C(Cn1nnc2ccccc12)N(C(C(=O)NC1CC1)c1ccsc1)c1ccc(NC(=O)C2CC2)cc1
Show InChI InChI=1S/C27H26N6O3S/c34-24(15-32-23-4-2-1-3-22(23)30-31-32)33(21-11-9-20(10-12-21)28-26(35)17-5-6-17)25(18-13-14-37-16-18)27(36)29-19-7-8-19/h1-4,9-14,16-17,19,25H,5-8,15H2,(H,28,35)(H,29,36)
PDB

UniProtKB/SwissProt

GoogleScholar
UniChem
US Patent
n/an/a 1.48E+4n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(HCoV-HKU1)		BDBM420985
PNG
(US9975885, Compound 38)
Show SMILES CC(C)Cc1ccc(cc1)N(C(C(=O)NC(C)(C)C)c1cccnc1)C(=O)c1c[nH]cn1
PDB

UniProtKB/SwissProt

GoogleScholar
UniChem
US Patent
n/an/a 1.54E+4n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(PEDV)		BDBM420985
PNG
(US9975885, Compound 38)
Show SMILES CC(C)Cc1ccc(cc1)N(C(C(=O)NC(C)(C)C)c1cccnc1)C(=O)c1c[nH]cn1
PDB

UniProtKB/SwissProt

GoogleScholar
UniChem
US Patent
n/an/a 1.55E+4n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(HCoV-NL63)		BDBM420979
PNG
(US9975885, Compound 34)
Show SMILES O=C(Cn1nnc2ccccc12)N(C(C(=O)NCc1cccnc1)c1ccsc1)c1ccc(NC(=O)C2CC2)cc1
Show InChI InChI=1S/C30H27N7O3S/c38-27(18-36-26-6-2-1-5-25(26)34-35-36)37(24-11-9-23(10-12-24)33-29(39)21-7-8-21)28(22-13-15-41-19-22)30(40)32-17-20-4-3-14-31-16-20/h1-6,9-16,19,21,28H,7-8,17-18H2,(H,32,40)(H,33,39)
PDB

UniProtKB/SwissProt

GoogleScholar
UniChem
US Patent
n/an/a 1.56E+4n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(HCoV-OC43)		BDBM420991
PNG
(US9975885, Compound 44)
Show SMILES CC(C)(C)CNC(=O)C(N(C(=O)c1c[nH]cn1)c1ccc(cc1)C(C)(C)C)c1cccnc1
PDB

UniProtKB/SwissProt

GoogleScholar
UniChem
US Patent
n/an/a 1.56E+4n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(BtCoV)		BDBM420986
PNG
(US9975885, Compound 39)
Show SMILES CC(C)(C)NC(=O)C(N(C(=O)c1c[nH]cn1)c1ccc(cc1)C1CC1)c1cccnc1
UniProtKB/SwissProt

GoogleScholar
UniChem
US Patent
n/an/a 1.57E+4n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(Feline coronavirus (strain FIPV WSU-79/1146) (FCoV...)		BDBM420990
PNG
(US9975885, Compound 43)
Show SMILES CC(C)CNC(=O)C(N(C(=O)c1c[nH]cn1)c1ccc(cc1)C(C)(C)C)c1cccnc1
PDB

UniProtKB/SwissProt

GoogleScholar
UniChem
US Patent
n/an/a 1.62E+4n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(HCoV-OC43)		BDBM420972
PNG
(US9975885, Compound 27)
Show SMILES CC(C)(C)NC(=O)C(N(C(=O)Cn1cnc2ccccc12)c1ccc(NC(=O)C2CC2)cc1)c1ccsc1
Show InChI InChI=1S/C29H31N5O3S/c1-29(2,3)32-28(37)26(20-14-15-38-17-20)34(22-12-10-21(11-13-22)31-27(36)19-8-9-19)25(35)16-33-18-30-23-6-4-5-7-24(23)33/h4-7,10-15,17-19,26H,8-9,16H2,1-3H3,(H,31,36)(H,32,37)
PDB

UniProtKB/SwissProt

GoogleScholar
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US Patent
n/an/a 1.63E+4n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(BtCoV)		BDBM420986
PNG
(US9975885, Compound 39)
Show SMILES CC(C)(C)NC(=O)C(N(C(=O)c1c[nH]cn1)c1ccc(cc1)C1CC1)c1cccnc1
PDB

UniProtKB/SwissProt

GoogleScholar
UniChem
US Patent
n/an/a 1.66E+4n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(HCoV-NL63)		BDBM420992
PNG
(US9975885, Compound 46)
Show SMILES CC(C)(C)c1ccc(cc1)N(C(C(=O)NC1CC1)c1cccnc1)C(=O)c1c[nH]cn1
PDB

UniProtKB/SwissProt

GoogleScholar
UniChem
US Patent
n/an/a 1.68E+4n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(PEDV)		BDBM420986
PNG
(US9975885, Compound 39)
Show SMILES CC(C)(C)NC(=O)C(N(C(=O)c1c[nH]cn1)c1ccc(cc1)C1CC1)c1cccnc1
PDB

UniProtKB/SwissProt

GoogleScholar
UniChem
US Patent
n/an/a 1.76E+4n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(BtCoV)		BDBM420985
PNG
(US9975885, Compound 38)
Show SMILES CC(C)Cc1ccc(cc1)N(C(C(=O)NC(C)(C)C)c1cccnc1)C(=O)c1c[nH]cn1
PDB

UniProtKB/SwissProt

GoogleScholar
UniChem
US Patent
n/an/a 1.80E+4n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(BtCoV)		BDBM420987
PNG
(US9975885, Compound 40)
Show SMILES CC(C)(C)NC(=O)C(N(C(=O)c1c[nH]cn1)c1ccc(cc1)C1CCC1)c1cccnc1
PDB

UniProtKB/SwissProt

GoogleScholar
UniChem
US Patent
n/an/a 1.82E+4n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(Feline coronavirus (strain FIPV WSU-79/1146) (FCoV...)		BDBM420988
PNG
(US9975885, Compound 41)
Show SMILES CC(C)(C)NC(=O)C(N(C(=O)c1c[nH]cn1)c1ccc(cc1)C1CCCC1)c1cccnc1
PDB

UniProtKB/SwissProt

GoogleScholar
UniChem
US Patent
n/an/a 1.87E+4n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(Feline coronavirus (strain FIPV WSU-79/1146) (FCoV...)		BDBM420994
PNG
(US9975885, Compound 48)
Show SMILES CC(C)(C)c1ccc(cc1)N(C(C(=O)NCc1ccccc1)c1cccnc1)C(=O)c1c[nH]cn1
PDB

UniProtKB/SwissProt

GoogleScholar
UniChem
US Patent
n/an/a 1.90E+4n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(BtCoV)		BDBM420988
PNG
(US9975885, Compound 41)
Show SMILES CC(C)(C)NC(=O)C(N(C(=O)c1c[nH]cn1)c1ccc(cc1)C1CCCC1)c1cccnc1
UniProtKB/SwissProt

GoogleScholar
UniChem
US Patent
n/an/a 1.91E+4n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(BtCoV)		BDBM420988
PNG
(US9975885, Compound 41)
Show SMILES CC(C)(C)NC(=O)C(N(C(=O)c1c[nH]cn1)c1ccc(cc1)C1CCCC1)c1cccnc1
PDB

UniProtKB/SwissProt

GoogleScholar
UniChem
US Patent
n/an/a 1.98E+4n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(HCoV-HKU1)		BDBM420955
PNG
(US9975885, Compound 54)
Show SMILES CC(C)C(=O)Nc1ccc(cc1)N(C(C(=O)NCc1ccccc1)c1ccc(OCCCN(C)C)cc1)C(=O)Cn1nnc2ccccc12
Show InChI InChI=1S/C38H43N7O4/c1-27(2)37(47)40-30-17-19-31(20-18-30)45(35(46)26-44-34-14-9-8-13-33(34)41-42-44)36(38(48)39-25-28-11-6-5-7-12-28)29-15-21-32(22-16-29)49-24-10-23-43(3)4/h5-9,11-22,27,36H,10,23-26H2,1-4H3,(H,39,48)(H,40,47)
PDB

UniProtKB/SwissProt

GoogleScholar
UniChem
US Patent
n/an/a 2.00E+4n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(HCoV-NL63)		BDBM420983
PNG
(US9975885, Compound 3P | med.21724, Compound 125)
Show SMILES CC(C)(C)NC(=O)C(N(C(=O)c1c[nH]cn1)c1ccc(cc1)C(C)(C)C)c1cccnc1
PDB

UniProtKB/SwissProt

GoogleScholar
UniChem
US Patent
n/an/a 2.23E+4n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(HCoV-OC43)		BDBM420961
PNG
(US9975885, Compound 2P | acs.jmedchem.1c00409_ST.4...)
Show SMILES CC(C)(C)NC(=O)C(N(C(=O)Cn1nnc2ccccc12)c1ccc(NC(=O)C2CC2)cc1)c1ccsc1
Show InChI InChI=1S/C28H30N6O3S/c1-28(2,3)30-27(37)25(19-14-15-38-17-19)34(21-12-10-20(11-13-21)29-26(36)18-8-9-18)24(35)16-33-23-7-5-4-6-22(23)31-32-33/h4-7,10-15,17-18,25H,8-9,16H2,1-3H3,(H,29,36)(H,30,37)
PDB

UniProtKB/SwissProt

GoogleScholar
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US Patent
n/an/a 2.44E+4n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(HCoV-OC43)		BDBM420985
PNG
(US9975885, Compound 38)
Show SMILES CC(C)Cc1ccc(cc1)N(C(C(=O)NC(C)(C)C)c1cccnc1)C(=O)c1c[nH]cn1
PDB

UniProtKB/SwissProt

GoogleScholar
UniChem
US Patent
n/an/a 2.44E+4n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(HCoV-OC43)		BDBM420992
PNG
(US9975885, Compound 46)
Show SMILES CC(C)(C)c1ccc(cc1)N(C(C(=O)NC1CC1)c1cccnc1)C(=O)c1c[nH]cn1
PDB

UniProtKB/SwissProt

GoogleScholar
UniChem
US Patent
n/an/a 2.45E+4n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(BtCoV)		BDBM420994
PNG
(US9975885, Compound 48)
Show SMILES CC(C)(C)c1ccc(cc1)N(C(C(=O)NCc1ccccc1)c1cccnc1)C(=O)c1c[nH]cn1
UniProtKB/SwissProt

GoogleScholar
UniChem
US Patent
n/an/a 2.48E+4n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(BtCoV)		BDBM420994
PNG
(US9975885, Compound 48)
Show SMILES CC(C)(C)c1ccc(cc1)N(C(C(=O)NCc1ccccc1)c1cccnc1)C(=O)c1c[nH]cn1
PDB

UniProtKB/SwissProt

GoogleScholar
UniChem
US Patent
n/an/a 2.61E+4n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(PEDV)		BDBM420989
PNG
(US9975885, Compound 42)
Show SMILES CC(C)(C)NC(=O)C(N(C(=O)c1c[nH]cn1)c1ccc(cc1)C1CCCCC1)c1cccnc1
PDB

UniProtKB/SwissProt

GoogleScholar
UniChem
US Patent
n/an/a 2.62E+4n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(HCoV-NL63)		BDBM420994
PNG
(US9975885, Compound 48)
Show SMILES CC(C)(C)c1ccc(cc1)N(C(C(=O)NCc1ccccc1)c1cccnc1)C(=O)c1c[nH]cn1
PDB

UniProtKB/SwissProt

GoogleScholar
UniChem
US Patent
n/an/a 2.64E+4n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(Feline coronavirus (strain FIPV WSU-79/1146) (FCoV...)		BDBM420987
PNG
(US9975885, Compound 40)
Show SMILES CC(C)(C)NC(=O)C(N(C(=O)c1c[nH]cn1)c1ccc(cc1)C1CCC1)c1cccnc1
PDB

UniProtKB/SwissProt

GoogleScholar
UniChem
US Patent
n/an/a 2.70E+4n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(BtCoV)		BDBM420989
PNG
(US9975885, Compound 42)
Show SMILES CC(C)(C)NC(=O)C(N(C(=O)c1c[nH]cn1)c1ccc(cc1)C1CCCCC1)c1cccnc1
PDB

UniProtKB/SwissProt

GoogleScholar
UniChem
US Patent
n/an/a 2.70E+4n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM420955
PNG
(US9975885, Compound 54)
Show SMILES CC(C)C(=O)Nc1ccc(cc1)N(C(C(=O)NCc1ccccc1)c1ccc(OCCCN(C)C)cc1)C(=O)Cn1nnc2ccccc12
Show InChI InChI=1S/C38H43N7O4/c1-27(2)37(47)40-30-17-19-31(20-18-30)45(35(46)26-44-34-14-9-8-13-33(34)41-42-44)36(38(48)39-25-28-11-6-5-7-12-28)29-15-21-32(22-16-29)49-24-10-23-43(3)4/h5-9,11-22,27,36H,10,23-26H2,1-4H3,(H,39,48)(H,40,47)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
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US Patent
n/an/a 2.73E+4n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(Feline coronavirus (strain FIPV WSU-79/1146) (FCoV...)		BDBM420979
PNG
(US9975885, Compound 34)
Show SMILES O=C(Cn1nnc2ccccc12)N(C(C(=O)NCc1cccnc1)c1ccsc1)c1ccc(NC(=O)C2CC2)cc1
Show InChI InChI=1S/C30H27N7O3S/c38-27(18-36-26-6-2-1-5-25(26)34-35-36)37(24-11-9-23(10-12-24)33-29(39)21-7-8-21)28(22-13-15-41-19-22)30(40)32-17-20-4-3-14-31-16-20/h1-6,9-16,19,21,28H,7-8,17-18H2,(H,32,40)(H,33,39)
PDB

UniProtKB/SwissProt

GoogleScholar
UniChem
US Patent
n/an/a 2.75E+4n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(Feline coronavirus (strain FIPV WSU-79/1146) (FCoV...)		BDBM420983
PNG
(US9975885, Compound 3P | med.21724, Compound 125)
Show SMILES CC(C)(C)NC(=O)C(N(C(=O)c1c[nH]cn1)c1ccc(cc1)C(C)(C)C)c1cccnc1
PDB

UniProtKB/SwissProt

GoogleScholar
UniChem
US Patent
n/an/a 3.31E+4n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(BtCoV)		BDBM420983
PNG
(US9975885, Compound 3P | med.21724, Compound 125)
Show SMILES CC(C)(C)NC(=O)C(N(C(=O)c1c[nH]cn1)c1ccc(cc1)C(C)(C)C)c1cccnc1
PDB

UniProtKB/SwissProt

GoogleScholar
UniChem
US Patent
n/an/a 3.80E+4n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(Feline coronavirus (strain FIPV WSU-79/1146) (FCoV...)		BDBM420989
PNG
(US9975885, Compound 42)
Show SMILES CC(C)(C)NC(=O)C(N(C(=O)c1c[nH]cn1)c1ccc(cc1)C1CCCCC1)c1cccnc1
PDB

UniProtKB/SwissProt

GoogleScholar
UniChem
US Patent
n/an/a 3.97E+4n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(BtCoV)		BDBM420994
PNG
(US9975885, Compound 48)
Show SMILES CC(C)(C)c1ccc(cc1)N(C(C(=O)NCc1ccccc1)c1cccnc1)C(=O)c1c[nH]cn1
PDB

UniProtKB/SwissProt

GoogleScholar
UniChem
US Patent
n/an/a 4.04E+4n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(Feline coronavirus (strain FIPV WSU-79/1146) (FCoV...)		BDBM420992
PNG
(US9975885, Compound 46)
Show SMILES CC(C)(C)c1ccc(cc1)N(C(C(=O)NC1CC1)c1cccnc1)C(=O)c1c[nH]cn1
PDB

UniProtKB/SwissProt

GoogleScholar
UniChem
US Patent
n/an/a 4.39E+4n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(HCoV-OC43)		BDBM420994
PNG
(US9975885, Compound 48)
Show SMILES CC(C)(C)c1ccc(cc1)N(C(C(=O)NCc1ccccc1)c1cccnc1)C(=O)c1c[nH]cn1
PDB

UniProtKB/SwissProt

GoogleScholar
UniChem
US Patent
n/an/a 4.65E+4n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(Feline coronavirus (strain FIPV WSU-79/1146) (FCoV...)		BDBM420985
PNG
(US9975885, Compound 38)
Show SMILES CC(C)Cc1ccc(cc1)N(C(C(=O)NC(C)(C)C)c1cccnc1)C(=O)c1c[nH]cn1
PDB

UniProtKB/SwissProt

GoogleScholar
UniChem
US Patent
n/an/a 6.11E+4n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(HCoV-OC43)		BDBM420989
PNG
(US9975885, Compound 42)
Show SMILES CC(C)(C)NC(=O)C(N(C(=O)c1c[nH]cn1)c1ccc(cc1)C1CCCCC1)c1cccnc1
PDB

UniProtKB/SwissProt

GoogleScholar
UniChem
US Patent
n/an/a 6.31E+4n/an/an/an/an/an/a



PURDUE RESEARCH FOUNDATION

US Patent


Assay Description
The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...

US Patent US9975885 (2018)


BindingDB Entry DOI: 10.7270/Q2TQ63XX
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%