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PubMed code 34347470

Compile data set for download or QSAR
Found 98 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
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM479502
PNG
(ML300-based SC inhibitor 41)
Show SMILES Clc1cccc(CN(C(=O)Cn2nnc3ccccc23)c2ccc(cc2)-c2c[nH]cn2)c1
Show InChI InChI=1S/C24H19ClN6O/c25-19-5-3-4-17(12-19)14-30(20-10-8-18(9-11-20)22-13-26-16-27-22)24(32)15-31-23-7-2-1-6-21(23)28-29-31/h1-13,16H,14-15H2,(H,26,27)
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Cleveland Clinic



Assay Description
The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...


J Med Chem 64: (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM479482
PNG
(ML300-based SC inhibitor 21)
Show SMILES O=C(Cn1nnc2ccccc12)N(Cc1ccsc1)c1ccc(cc1)-c1c[nH]cn1
Show InChI InChI=1S/C22H18N6OS/c29-22(13-28-21-4-2-1-3-19(21)25-26-28)27(12-16-9-10-30-14-16)18-7-5-17(6-8-18)20-11-23-15-24-20/h1-11,14-15H,12-13H2,(H,23,24)
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Cleveland Clinic



Assay Description
The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...


J Med Chem 64: (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM479502
PNG
(ML300-based SC inhibitor 41)
Show SMILES Clc1cccc(CN(C(=O)Cn2nnc3ccccc23)c2ccc(cc2)-c2c[nH]cn2)c1
Show InChI InChI=1S/C24H19ClN6O/c25-19-5-3-4-17(12-19)14-30(20-10-8-18(9-11-20)22-13-26-16-27-22)24(32)15-31-23-7-2-1-6-21(23)28-29-31/h1-13,16H,14-15H2,(H,26,27)
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Cleveland Clinic



Assay Description
The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...


J Med Chem 64: (2021)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM479492
PNG
(ML300-based SC inhibitor 31)
Show SMILES Fc1cc(Cl)cc(CN(C(=O)Cn2nnc3ccccc23)c2ccc(cc2)-c2cccnc2)c1
Show InChI InChI=1S/C26H19ClFN5O/c27-21-12-18(13-22(28)14-21)16-32(23-9-7-19(8-10-23)20-4-3-11-29-15-20)26(34)17-33-25-6-2-1-5-24(25)30-31-33/h1-15H,16-17H2
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Cleveland Clinic



Assay Description
The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...


J Med Chem 64: (2021)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM479480
PNG
(ML300-based SC inhibitor 19)
Show SMILES O=C(Cn1nnc2ccccc12)N(Cc1ccsc1)c1ccc(cc1)-c1cn[nH]c1
Show InChI InChI=1S/C22H18N6OS/c29-22(14-28-21-4-2-1-3-20(21)25-26-28)27(13-16-9-10-30-15-16)19-7-5-17(6-8-19)18-11-23-24-12-18/h1-12,15H,13-14H2,(H,23,24)
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Cleveland Clinic



Assay Description
The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...


J Med Chem 64: (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM479480
PNG
(ML300-based SC inhibitor 19)
Show SMILES O=C(Cn1nnc2ccccc12)N(Cc1ccsc1)c1ccc(cc1)-c1cn[nH]c1
Show InChI InChI=1S/C22H18N6OS/c29-22(14-28-21-4-2-1-3-20(21)25-26-28)27(13-16-9-10-30-15-16)19-7-5-17(6-8-19)18-11-23-24-12-18/h1-12,15H,13-14H2,(H,23,24)
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Cleveland Clinic



Assay Description
The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...


J Med Chem 64: (2021)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM479493
PNG
(ML300-based SC inhibitor 32)
Show SMILES Clc1cc(Cl)cc(CN(C(=O)Cn2nnc3ccccc23)c2ccc(cc2)-c2cccnc2)c1
Show InChI InChI=1S/C26H19Cl2N5O/c27-21-12-18(13-22(28)14-21)16-32(23-9-7-19(8-10-23)20-4-3-11-29-15-20)26(34)17-33-25-6-2-1-5-24(25)30-31-33/h1-15H,16-17H2
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Cleveland Clinic



Assay Description
The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...


J Med Chem 64: (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM479492
PNG
(ML300-based SC inhibitor 31)
Show SMILES Fc1cc(Cl)cc(CN(C(=O)Cn2nnc3ccccc23)c2ccc(cc2)-c2cccnc2)c1
Show InChI InChI=1S/C26H19ClFN5O/c27-21-12-18(13-22(28)14-21)16-32(23-9-7-19(8-10-23)20-4-3-11-29-15-20)26(34)17-33-25-6-2-1-5-24(25)30-31-33/h1-15H,16-17H2
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Cleveland Clinic



Assay Description
The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...


J Med Chem 64: (2021)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM479482
PNG
(ML300-based SC inhibitor 21)
Show SMILES O=C(Cn1nnc2ccccc12)N(Cc1ccsc1)c1ccc(cc1)-c1c[nH]cn1
Show InChI InChI=1S/C22H18N6OS/c29-22(13-28-21-4-2-1-3-19(21)25-26-28)27(12-16-9-10-30-14-16)18-7-5-17(6-8-18)20-11-23-15-24-20/h1-11,14-15H,12-13H2,(H,23,24)
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Cleveland Clinic



Assay Description
The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...


J Med Chem 64: (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM479501
PNG
(ML300-based SC inhibitor 40)
Show SMILES Clc1cccc(CN(C(=O)Cn2nnc3ccccc23)c2ccc(cn2)-c2cn[nH]c2)c1
Show InChI InChI=1S/C23H18ClN7O/c24-19-5-3-4-16(10-19)14-30(22-9-8-17(11-25-22)18-12-26-27-13-18)23(32)15-31-21-7-2-1-6-20(21)28-29-31/h1-13H,14-15H2,(H,26,27)
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Cleveland Clinic



Assay Description
The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...


J Med Chem 64: (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM479493
PNG
(ML300-based SC inhibitor 32)
Show SMILES Clc1cc(Cl)cc(CN(C(=O)Cn2nnc3ccccc23)c2ccc(cc2)-c2cccnc2)c1
Show InChI InChI=1S/C26H19Cl2N5O/c27-21-12-18(13-22(28)14-21)16-32(23-9-7-19(8-10-23)20-4-3-11-29-15-20)26(34)17-33-25-6-2-1-5-24(25)30-31-33/h1-15H,16-17H2
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Cleveland Clinic



Assay Description
The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...


J Med Chem 64: (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM479499
PNG
(ML300-based SC inhibitor 38)
Show SMILES COc1cc(ccc1N(Cc1cccc(Cl)c1)C(=O)Cn1nnc2ccccc12)-c1cn[nH]c1
Show InChI InChI=1S/C25H21ClN6O2/c1-34-24-12-18(19-13-27-28-14-19)9-10-23(24)31(15-17-5-4-6-20(26)11-17)25(33)16-32-22-8-3-2-7-21(22)29-30-32/h2-14H,15-16H2,1H3,(H,27,28)
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Cleveland Clinic



Assay Description
The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...


J Med Chem 64: (2021)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM479498
PNG
(ML300-based SC inhibitor 37)
Show SMILES COc1cc(ccc1-c1cn[nH]c1)N(Cc1cccc(Cl)c1)C(=O)Cn1nnc2ccccc12
Show InChI InChI=1S/C25H21ClN6O2/c1-34-24-12-20(9-10-21(24)18-13-27-28-14-18)31(15-17-5-4-6-19(26)11-17)25(33)16-32-23-8-3-2-7-22(23)29-30-32/h2-14H,15-16H2,1H3,(H,27,28)
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Cleveland Clinic



Assay Description
The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...


J Med Chem 64: (2021)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM479499
PNG
(ML300-based SC inhibitor 38)
Show SMILES COc1cc(ccc1N(Cc1cccc(Cl)c1)C(=O)Cn1nnc2ccccc12)-c1cn[nH]c1
Show InChI InChI=1S/C25H21ClN6O2/c1-34-24-12-18(19-13-27-28-14-19)9-10-23(24)31(15-17-5-4-6-20(26)11-17)25(33)16-32-22-8-3-2-7-21(22)29-30-32/h2-14H,15-16H2,1H3,(H,27,28)
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Cleveland Clinic



Assay Description
The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...


J Med Chem 64: (2021)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM479501
PNG
(ML300-based SC inhibitor 40)
Show SMILES Clc1cccc(CN(C(=O)Cn2nnc3ccccc23)c2ccc(cn2)-c2cn[nH]c2)c1
Show InChI InChI=1S/C23H18ClN7O/c24-19-5-3-4-16(10-19)14-30(22-9-8-17(11-25-22)18-12-26-27-13-18)23(32)15-31-21-7-2-1-6-20(21)28-29-31/h1-13H,14-15H2,(H,26,27)
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Cleveland Clinic



Assay Description
The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...


J Med Chem 64: (2021)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM479489
PNG
(ML300-based SC inhibitor 28)
Show SMILES Clc1cccc(CN(C(=O)Cn2nnc3ccccc23)c2ccc(cc2)-c2cccnc2)c1
Show InChI InChI=1S/C26H20ClN5O/c27-22-7-3-5-19(15-22)17-31(23-12-10-20(11-13-23)21-6-4-14-28-16-21)26(33)18-32-25-9-2-1-8-24(25)29-30-32/h1-16H,17-18H2
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Cleveland Clinic



Assay Description
The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...


J Med Chem 64: (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM479497
PNG
(ML300-based SC inhibitor 36)
Show SMILES Clc1cccc(CN(C(=O)Cn2nnc3ccccc23)c2ccc(cc2)-c2cn[nH]c2)c1
Show InChI InChI=1S/C24H19ClN6O/c25-20-5-3-4-17(12-20)15-30(21-10-8-18(9-11-21)19-13-26-27-14-19)24(32)16-31-23-7-2-1-6-22(23)28-29-31/h1-14H,15-16H2,(H,26,27)
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Cleveland Clinic



Assay Description
The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...


J Med Chem 64: (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM479494
PNG
(ML300-based SC inhibitor 33)
Show SMILES Cc1cc(Cl)cc(CN(C(=O)Cn2nnc3ccccc23)c2ccc(cc2)-c2cccnc2)c1
Show InChI InChI=1S/C27H22ClN5O/c1-19-13-20(15-23(28)14-19)17-32(24-10-8-21(9-11-24)22-5-4-12-29-16-22)27(34)18-33-26-7-3-2-6-25(26)30-31-33/h2-16H,17-18H2,1H3
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Cleveland Clinic



Assay Description
The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...


J Med Chem 64: (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM479498
PNG
(ML300-based SC inhibitor 37)
Show SMILES COc1cc(ccc1-c1cn[nH]c1)N(Cc1cccc(Cl)c1)C(=O)Cn1nnc2ccccc12
Show InChI InChI=1S/C25H21ClN6O2/c1-34-24-12-20(9-10-21(24)18-13-27-28-14-18)31(15-17-5-4-6-19(26)11-17)25(33)16-32-23-8-3-2-7-22(23)29-30-32/h2-14H,15-16H2,1H3,(H,27,28)
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Cleveland Clinic



Assay Description
The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...


J Med Chem 64: (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM479500
PNG
(ML300-based SC inhibitor 39)
Show SMILES Clc1cccc(CN(C(=O)Cn2nnc3ccccc23)c2ccc(nc2)-c2cn[nH]c2)c1
Show InChI InChI=1S/C23H18ClN7O/c24-18-5-3-4-16(10-18)14-30(19-8-9-20(25-13-19)17-11-26-27-12-17)23(32)15-31-22-7-2-1-6-21(22)28-29-31/h1-13H,14-15H2,(H,26,27)
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Cleveland Clinic



Assay Description
The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...


J Med Chem 64: (2021)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM479497
PNG
(ML300-based SC inhibitor 36)
Show SMILES Clc1cccc(CN(C(=O)Cn2nnc3ccccc23)c2ccc(cc2)-c2cn[nH]c2)c1
Show InChI InChI=1S/C24H19ClN6O/c25-20-5-3-4-17(12-20)15-30(21-10-8-18(9-11-21)19-13-26-27-14-19)24(32)16-31-23-7-2-1-6-22(23)28-29-31/h1-14H,15-16H2,(H,26,27)
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Cleveland Clinic



Assay Description
The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...


J Med Chem 64: (2021)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM479500
PNG
(ML300-based SC inhibitor 39)
Show SMILES Clc1cccc(CN(C(=O)Cn2nnc3ccccc23)c2ccc(nc2)-c2cn[nH]c2)c1
Show InChI InChI=1S/C23H18ClN7O/c24-18-5-3-4-16(10-18)14-30(19-8-9-20(25-13-19)17-11-26-27-12-17)23(32)15-31-22-7-2-1-6-21(22)28-29-31/h1-13H,14-15H2,(H,26,27)
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n/an/a 336n/an/an/an/an/an/a



Cleveland Clinic



Assay Description
The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...


J Med Chem 64: (2021)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM479495
PNG
(ML300-based SC inhibitor 34)
Show SMILES Clc1cncc(CN(C(=O)Cn2nnc3ccccc23)c2ccc(cc2)-c2cccnc2)c1
Show InChI InChI=1S/C25H19ClN6O/c26-21-12-18(13-28-15-21)16-31(22-9-7-19(8-10-22)20-4-3-11-27-14-20)25(33)17-32-24-6-2-1-5-23(24)29-30-32/h1-15H,16-17H2
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Cleveland Clinic



Assay Description
The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...


J Med Chem 64: (2021)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM479471
PNG
(ML300-based SC inhibitor 10)
Show SMILES NC(=O)c1ccc(cc1)N(Cc1ccsc1)C(=O)Cn1nnc2ccccc12
Show InChI InChI=1S/C20H17N5O2S/c21-20(27)15-5-7-16(8-6-15)24(11-14-9-10-28-13-14)19(26)12-25-18-4-2-1-3-17(18)22-23-25/h1-10,13H,11-12H2,(H2,21,27)
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Cleveland Clinic



Assay Description
The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...


J Med Chem 64: (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM479489
PNG
(ML300-based SC inhibitor 28)
Show SMILES Clc1cccc(CN(C(=O)Cn2nnc3ccccc23)c2ccc(cc2)-c2cccnc2)c1
Show InChI InChI=1S/C26H20ClN5O/c27-22-7-3-5-19(15-22)17-31(23-12-10-20(11-13-23)21-6-4-14-28-16-21)26(33)18-32-25-9-2-1-8-24(25)29-30-32/h1-16H,17-18H2
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Cleveland Clinic



Assay Description
The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...


J Med Chem 64: (2021)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM479494
PNG
(ML300-based SC inhibitor 33)
Show SMILES Cc1cc(Cl)cc(CN(C(=O)Cn2nnc3ccccc23)c2ccc(cc2)-c2cccnc2)c1
Show InChI InChI=1S/C27H22ClN5O/c1-19-13-20(15-23(28)14-19)17-32(24-10-8-21(9-11-24)22-5-4-12-29-16-22)27(34)18-33-26-7-3-2-6-25(26)30-31-33/h2-16H,17-18H2,1H3
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n/an/a 418n/an/an/an/an/an/a



Cleveland Clinic



Assay Description
The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...


J Med Chem 64: (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM479471
PNG
(ML300-based SC inhibitor 10)
Show SMILES NC(=O)c1ccc(cc1)N(Cc1ccsc1)C(=O)Cn1nnc2ccccc12
Show InChI InChI=1S/C20H17N5O2S/c21-20(27)15-5-7-16(8-6-15)24(11-14-9-10-28-13-14)19(26)12-25-18-4-2-1-3-17(18)22-23-25/h1-10,13H,11-12H2,(H2,21,27)
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n/an/a 440n/an/an/an/an/an/a



Cleveland Clinic



Assay Description
The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...


J Med Chem 64: (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM479495
PNG
(ML300-based SC inhibitor 34)
Show SMILES Clc1cncc(CN(C(=O)Cn2nnc3ccccc23)c2ccc(cc2)-c2cccnc2)c1
Show InChI InChI=1S/C25H19ClN6O/c26-21-12-18(13-28-15-21)16-31(22-9-7-19(8-10-22)20-4-3-11-27-14-20)25(33)17-32-24-6-2-1-5-23(24)29-30-32/h1-15H,16-17H2
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n/an/a 540n/an/an/an/an/an/a



Cleveland Clinic



Assay Description
The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...


J Med Chem 64: (2021)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM479496
PNG
(ML300-based SC inhibitor 35)
Show SMILES Clc1cccc(CN(C(=O)Cn2nnc3ccccc23)c2ccc(cc2)-c2ccc[nH]c2=O)c1
Show InChI InChI=1S/C26H20ClN5O2/c27-20-6-3-5-18(15-20)16-31(25(33)17-32-24-9-2-1-8-23(24)29-30-32)21-12-10-19(11-13-21)22-7-4-14-28-26(22)34/h1-15H,16-17H2,(H,28,34)
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n/an/a 657n/an/an/an/an/an/a



Cleveland Clinic



Assay Description
The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...


J Med Chem 64: (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM479496
PNG
(ML300-based SC inhibitor 35)
Show SMILES Clc1cccc(CN(C(=O)Cn2nnc3ccccc23)c2ccc(cc2)-c2ccc[nH]c2=O)c1
Show InChI InChI=1S/C26H20ClN5O2/c27-20-6-3-5-18(15-20)16-31(25(33)17-32-24-9-2-1-8-23(24)29-30-32)21-12-10-19(11-13-21)22-7-4-14-28-26(22)34/h1-15H,16-17H2,(H,28,34)
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n/an/a 746n/an/an/an/an/an/a



Cleveland Clinic



Assay Description
The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...


J Med Chem 64: (2021)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM479485
PNG
(ML300-based SC inhibitor 24)
Show SMILES O=C(Cn1nnc2ccccc12)N(CC1CCC1)c1ccc(cc1)-c1cccnc1
Show InChI InChI=1S/C24H23N5O/c30-24(17-29-23-9-2-1-8-22(23)26-27-29)28(16-18-5-3-6-18)21-12-10-19(11-13-21)20-7-4-14-25-15-20/h1-2,4,7-15,18H,3,5-6,16-17H2
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n/an/a 780n/an/an/an/an/an/a



Cleveland Clinic



Assay Description
The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...


J Med Chem 64: (2021)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM479478
PNG
(ML300-based SC inhibitor 17)
Show SMILES O=C(Cn1nnc2ccccc12)N(Cc1ccsc1)c1ccc(cc1)-c1ccc[nH]c1=O
Show InChI InChI=1S/C24H19N5O2S/c30-23(15-29-22-6-2-1-5-21(22)26-27-29)28(14-17-11-13-32-16-17)19-9-7-18(8-10-19)20-4-3-12-25-24(20)31/h1-13,16H,14-15H2,(H,25,31)
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n/an/a 780n/an/an/an/an/an/a



Cleveland Clinic



Assay Description
The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...


J Med Chem 64: (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM479485
PNG
(ML300-based SC inhibitor 24)
Show SMILES O=C(Cn1nnc2ccccc12)N(CC1CCC1)c1ccc(cc1)-c1cccnc1
Show InChI InChI=1S/C24H23N5O/c30-24(17-29-23-9-2-1-8-22(23)26-27-29)28(16-18-5-3-6-18)21-12-10-19(11-13-21)20-7-4-14-25-15-20/h1-2,4,7-15,18H,3,5-6,16-17H2
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n/an/a 830n/an/an/an/an/an/a



Cleveland Clinic



Assay Description
The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...


J Med Chem 64: (2021)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM479503
PNG
(ML300-based SC inhibitor 42)
Show SMILES Clc1cccc(CN(C(=O)Cc2cccnc2)c2ccc(cc2)-c2cn[nH]c2)c1
Show InChI InChI=1S/C23H19ClN4O/c24-21-5-1-3-18(11-21)16-28(23(29)12-17-4-2-10-25-13-17)22-8-6-19(7-9-22)20-14-26-27-15-20/h1-11,13-15H,12,16H2,(H,26,27)
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n/an/a 864n/an/an/an/an/an/a



Cleveland Clinic



Assay Description
The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...


J Med Chem 64: (2021)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM479475
PNG
(ML300-based SC inhibitor 14)
Show SMILES O=C(Cn1nnc2ccccc12)N(Cc1ccsc1)c1ccc(cc1)-c1ccccn1
Show InChI InChI=1S/C24H19N5OS/c30-24(16-29-23-7-2-1-6-22(23)26-27-29)28(15-18-12-14-31-17-18)20-10-8-19(9-11-20)21-5-3-4-13-25-21/h1-14,17H,15-16H2
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n/an/a 900n/an/an/an/an/an/a



Cleveland Clinic



Assay Description
The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...


J Med Chem 64: (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM479478
PNG
(ML300-based SC inhibitor 17)
Show SMILES O=C(Cn1nnc2ccccc12)N(Cc1ccsc1)c1ccc(cc1)-c1ccc[nH]c1=O
Show InChI InChI=1S/C24H19N5O2S/c30-23(15-29-22-6-2-1-5-21(22)26-27-29)28(14-17-11-13-32-16-17)19-9-7-18(8-10-19)20-4-3-12-25-24(20)31/h1-13,16H,14-15H2,(H,25,31)
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n/an/a 920n/an/an/an/an/an/a



Cleveland Clinic



Assay Description
The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...


J Med Chem 64: (2021)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM429464
PNG
(ML300-based SC inhibitor 8 | acs.jmedchem.1c00409_...)
Show SMILES O=C(Cn1nnc2ccccc12)N(Cc1ccsc1)c1ccc(cc1)-c1cccnc1
Show InChI InChI=1S/C24H19N5OS/c30-24(16-29-23-6-2-1-5-22(23)26-27-29)28(15-18-11-13-31-17-18)21-9-7-19(8-10-21)20-4-3-12-25-14-20/h1-14,17H,15-16H2
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Cleveland Clinic



Assay Description
The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...


J Med Chem 64: (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM429464
PNG
(ML300-based SC inhibitor 8 | acs.jmedchem.1c00409_...)
Show SMILES O=C(Cn1nnc2ccccc12)N(Cc1ccsc1)c1ccc(cc1)-c1cccnc1
Show InChI InChI=1S/C24H19N5OS/c30-24(16-29-23-6-2-1-5-22(23)26-27-29)28(15-18-11-13-31-17-18)21-9-7-19(8-10-21)20-4-3-12-25-14-20/h1-14,17H,15-16H2
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Cleveland Clinic



Assay Description
The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...


J Med Chem 64: (2021)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM479486
PNG
(ML300-based SC inhibitor 25)
Show SMILES O=C(Cn1nnc2ccccc12)N(CC1CCCC1)c1ccc(cc1)-c1cccnc1
Show InChI InChI=1S/C25H25N5O/c31-25(18-30-24-10-4-3-9-23(24)27-28-30)29(17-19-6-1-2-7-19)22-13-11-20(12-14-22)21-8-5-15-26-16-21/h3-5,8-16,19H,1-2,6-7,17-18H2
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n/an/a 1.00E+3n/an/an/an/an/an/a



Cleveland Clinic



Assay Description
The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...


J Med Chem 64: (2021)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM479488
PNG
(ML300-based SC inhibitor 27)
Show SMILES O=C(Cn1nnc2ccccc12)N(Cc1cscn1)c1ccc(cc1)-c1cccnc1
Show InChI InChI=1S/C23H18N6OS/c30-23(14-29-22-6-2-1-5-21(22)26-27-29)28(13-19-15-31-16-25-19)20-9-7-17(8-10-20)18-4-3-11-24-12-18/h1-12,15-16H,13-14H2
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n/an/a 1.13E+3n/an/an/an/an/an/a



Cleveland Clinic



Assay Description
The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...


J Med Chem 64: (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM479486
PNG
(ML300-based SC inhibitor 25)
Show SMILES O=C(Cn1nnc2ccccc12)N(CC1CCCC1)c1ccc(cc1)-c1cccnc1
Show InChI InChI=1S/C25H25N5O/c31-25(18-30-24-10-4-3-9-23(24)27-28-30)29(17-19-6-1-2-7-19)22-13-11-20(12-14-22)21-8-5-15-26-16-21/h3-5,8-16,19H,1-2,6-7,17-18H2
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n/an/a 1.16E+3n/an/an/an/an/an/a



Cleveland Clinic



Assay Description
The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...


J Med Chem 64: (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM479503
PNG
(ML300-based SC inhibitor 42)
Show SMILES Clc1cccc(CN(C(=O)Cc2cccnc2)c2ccc(cc2)-c2cn[nH]c2)c1
Show InChI InChI=1S/C23H19ClN4O/c24-21-5-1-3-18(11-21)16-28(23(29)12-17-4-2-10-25-13-17)22-8-6-19(7-9-22)20-14-26-27-15-20/h1-11,13-15H,12,16H2,(H,26,27)
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n/an/a 1.27E+3n/an/an/an/an/an/a



Cleveland Clinic



Assay Description
The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...


J Med Chem 64: (2021)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM479473
PNG
(ML300-based SC inhibitor 12)
Show SMILES CS(=O)(=O)Nc1ccc(cc1)N(Cc1ccsc1)C(=O)Cn1nnc2ccccc12
Show InChI InChI=1S/C20H19N5O3S2/c1-30(27,28)22-16-6-8-17(9-7-16)24(12-15-10-11-29-14-15)20(26)13-25-19-5-3-2-4-18(19)21-23-25/h2-11,14,22H,12-13H2,1H3
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n/an/a 1.40E+3n/an/an/an/an/an/a



Cleveland Clinic



Assay Description
The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...


J Med Chem 64: (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM479475
PNG
(ML300-based SC inhibitor 14)
Show SMILES O=C(Cn1nnc2ccccc12)N(Cc1ccsc1)c1ccc(cc1)-c1ccccn1
Show InChI InChI=1S/C24H19N5OS/c30-24(16-29-23-7-2-1-6-22(23)26-27-29)28(15-18-12-14-31-17-18)20-10-8-19(9-11-20)21-5-3-4-13-25-21/h1-14,17H,15-16H2
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Cleveland Clinic



Assay Description
The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...


J Med Chem 64: (2021)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM479476
PNG
(ML300-based SC inhibitor 15 | acs.jmedchem.1c00409...)
Show SMILES O=C(Cn1nnc2ccccc12)N(Cc1ccsc1)c1ccc(cc1)-c1ccncc1
Show InChI InChI=1S/C24H19N5OS/c30-24(16-29-23-4-2-1-3-22(23)26-27-29)28(15-18-11-14-31-17-18)21-7-5-19(6-8-21)20-9-12-25-13-10-20/h1-14,17H,15-16H2
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n/an/a 1.57E+3n/an/an/an/an/an/a



Cleveland Clinic



Assay Description
The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...


J Med Chem 64: (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM479488
PNG
(ML300-based SC inhibitor 27)
Show SMILES O=C(Cn1nnc2ccccc12)N(Cc1cscn1)c1ccc(cc1)-c1cccnc1
Show InChI InChI=1S/C23H18N6OS/c30-23(14-29-22-6-2-1-5-21(22)26-27-29)28(13-19-15-31-16-25-19)20-9-7-17(8-10-20)18-4-3-11-24-12-18/h1-12,15-16H,13-14H2
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n/an/a 1.59E+3n/an/an/an/an/an/a



Cleveland Clinic



Assay Description
The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...


J Med Chem 64: (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM479473
PNG
(ML300-based SC inhibitor 12)
Show SMILES CS(=O)(=O)Nc1ccc(cc1)N(Cc1ccsc1)C(=O)Cn1nnc2ccccc12
Show InChI InChI=1S/C20H19N5O3S2/c1-30(27,28)22-16-6-8-17(9-7-16)24(12-15-10-11-29-14-15)20(26)13-25-19-5-3-2-4-18(19)21-23-25/h2-11,14,22H,12-13H2,1H3
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n/an/a 1.61E+3n/an/an/an/an/an/a



Cleveland Clinic



Assay Description
The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...


J Med Chem 64: (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM479476
PNG
(ML300-based SC inhibitor 15 | acs.jmedchem.1c00409...)
Show SMILES O=C(Cn1nnc2ccccc12)N(Cc1ccsc1)c1ccc(cc1)-c1ccncc1
Show InChI InChI=1S/C24H19N5OS/c30-24(16-29-23-4-2-1-3-22(23)26-27-29)28(15-18-11-14-31-17-18)21-7-5-19(6-8-21)20-9-12-25-13-10-20/h1-14,17H,15-16H2
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n/an/a 2.09E+3n/an/an/an/an/an/a



Cleveland Clinic



Assay Description
The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...


J Med Chem 64: (2021)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM479484
PNG
(ML300-based SC inhibitor 23)
Show SMILES O=C(Cn1nnc2ccccc12)N(CC1CC1)c1ccc(cc1)-c1cccnc1
Show InChI InChI=1S/C23H21N5O/c29-23(16-28-22-6-2-1-5-21(22)25-26-28)27(15-17-7-8-17)20-11-9-18(10-12-20)19-4-3-13-24-14-19/h1-6,9-14,17H,7-8,15-16H2
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n/an/a 2.44E+3n/an/an/an/an/an/a



Cleveland Clinic



Assay Description
The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...


J Med Chem 64: (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM479484
PNG
(ML300-based SC inhibitor 23)
Show SMILES O=C(Cn1nnc2ccccc12)N(CC1CC1)c1ccc(cc1)-c1cccnc1
Show InChI InChI=1S/C23H21N5O/c29-23(16-28-22-6-2-1-5-21(22)25-26-28)27(15-17-7-8-17)20-11-9-18(10-12-20)19-4-3-13-24-14-19/h1-6,9-14,17H,7-8,15-16H2
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n/an/a 2.51E+3n/an/an/an/an/an/a



Cleveland Clinic



Assay Description
The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...


J Med Chem 64: (2021)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM479504
PNG
(ML300-based SC inhibitor 43)
Show SMILES Clc1cccc(CN(C(=O)Cc2cncnc2)c2ccc(cc2)-c2cn[nH]c2)c1
Show InChI InChI=1S/C22H18ClN5O/c23-20-3-1-2-16(8-20)14-28(22(29)9-17-10-24-15-25-11-17)21-6-4-18(5-7-21)19-12-26-27-13-19/h1-8,10-13,15H,9,14H2,(H,26,27)
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n/an/a 2.72E+3n/an/an/an/an/an/a



Cleveland Clinic



Assay Description
The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...


J Med Chem 64: (2021)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM479477
PNG
(ML300-based SC inhibitor 16 | acs.jmedchem.1c00409...)
Show SMILES COc1ncccc1-c1ccc(cc1)N(Cc1ccsc1)C(=O)Cn1nnc2ccccc12
Show InChI InChI=1S/C25H21N5O2S/c1-32-25-21(5-4-13-26-25)19-8-10-20(11-9-19)29(15-18-12-14-33-17-18)24(31)16-30-23-7-3-2-6-22(23)27-28-30/h2-14,17H,15-16H2,1H3
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n/an/a 3.09E+3n/an/an/an/an/an/a



Cleveland Clinic



Assay Description
The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...


J Med Chem 64: (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM479504
PNG
(ML300-based SC inhibitor 43)
Show SMILES Clc1cccc(CN(C(=O)Cc2cncnc2)c2ccc(cc2)-c2cn[nH]c2)c1
Show InChI InChI=1S/C22H18ClN5O/c23-20-3-1-2-16(8-20)14-28(22(29)9-17-10-24-15-25-11-17)21-6-4-18(5-7-21)19-12-26-27-13-19/h1-8,10-13,15H,9,14H2,(H,26,27)
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n/an/a 3.44E+3n/an/an/an/an/an/a



Cleveland Clinic



Assay Description
The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...


J Med Chem 64: (2021)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM479483
PNG
(ML300-based SC inhibitor 22)
Show SMILES CC(C)CCN(C(=O)Cn1nnc2ccccc12)c1ccc(cc1)-c1cccnc1
Show InChI InChI=1S/C24H25N5O/c1-18(2)13-15-28(21-11-9-19(10-12-21)20-6-5-14-25-16-20)24(30)17-29-23-8-4-3-7-22(23)26-27-29/h3-12,14,16,18H,13,15,17H2,1-2H3
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n/an/a 4.21E+3n/an/an/an/an/an/a



Cleveland Clinic



Assay Description
The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...


J Med Chem 64: (2021)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM479369
PNG
(ALP-POS-c59291d4-3 | ML300-based SC inhibitor 1 | ...)
Show SMILES O=C(Cn1nnc2ccccc12)N(Cc1ccsc1)c1ccc(NC(=O)C2CC2)cc1
Show InChI InChI=1S/C23H21N5O2S/c29-22(14-28-21-4-2-1-3-20(21)25-26-28)27(13-16-11-12-31-15-16)19-9-7-18(8-10-19)24-23(30)17-5-6-17/h1-4,7-12,15,17H,5-6,13-14H2,(H,24,30)
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n/an/a 4.45E+3n/an/an/an/an/an/a



Cleveland Clinic



Assay Description
The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...


J Med Chem 64: (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM479483
PNG
(ML300-based SC inhibitor 22)
Show SMILES CC(C)CCN(C(=O)Cn1nnc2ccccc12)c1ccc(cc1)-c1cccnc1
Show InChI InChI=1S/C24H25N5O/c1-18(2)13-15-28(21-11-9-19(10-12-21)20-6-5-14-25-16-20)24(30)17-29-23-8-4-3-7-22(23)26-27-29/h3-12,14,16,18H,13,15,17H2,1-2H3
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n/an/a 4.62E+3n/an/an/an/an/an/a



Cleveland Clinic



Assay Description
The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...


J Med Chem 64: (2021)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM479490
PNG
(ML300-based SC inhibitor 29)
Show SMILES Fc1ccc(CN(C(=O)Cn2nnc3ccccc23)c2ccc(cc2)-c2cccnc2)cc1Cl
Show InChI InChI=1S/C26H19ClFN5O/c27-22-14-18(7-12-23(22)28)16-32(21-10-8-19(9-11-21)20-4-3-13-29-15-20)26(34)17-33-25-6-2-1-5-24(25)30-31-33/h1-15H,16-17H2
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n/an/a 4.87E+3n/an/an/an/an/an/a



Cleveland Clinic



Assay Description
The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...


J Med Chem 64: (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM479369
PNG
(ALP-POS-c59291d4-3 | ML300-based SC inhibitor 1 | ...)
Show SMILES O=C(Cn1nnc2ccccc12)N(Cc1ccsc1)c1ccc(NC(=O)C2CC2)cc1
Show InChI InChI=1S/C23H21N5O2S/c29-22(14-28-21-4-2-1-3-20(21)25-26-28)27(13-16-11-12-31-15-16)19-9-7-18(8-10-19)24-23(30)17-5-6-17/h1-4,7-12,15,17H,5-6,13-14H2,(H,24,30)
PDB
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n/an/a 4.99E+3n/an/an/an/an/an/a



Cleveland Clinic



Assay Description
The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...


J Med Chem 64: (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM479477
PNG
(ML300-based SC inhibitor 16 | acs.jmedchem.1c00409...)
Show SMILES COc1ncccc1-c1ccc(cc1)N(Cc1ccsc1)C(=O)Cn1nnc2ccccc12
Show InChI InChI=1S/C25H21N5O2S/c1-32-25-21(5-4-13-26-25)19-8-10-20(11-9-19)29(15-18-12-14-33-17-18)24(31)16-30-23-7-3-2-6-22(23)27-28-30/h2-14,17H,15-16H2,1H3
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n/an/a 5.07E+3n/an/an/an/an/an/a



Cleveland Clinic



Assay Description
The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...


J Med Chem 64: (2021)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM479474
PNG
(ML300-based SC inhibitor 13)
Show SMILES O=C(Cn1nnc2ccccc12)N(Cc1ccsc1)c1ccc(NS(=O)(=O)C2CC2)cc1
Show InChI InChI=1S/C22H21N5O3S2/c28-22(14-27-21-4-2-1-3-20(21)23-25-27)26(13-16-11-12-31-15-16)18-7-5-17(6-8-18)24-32(29,30)19-9-10-19/h1-8,11-12,15,19,24H,9-10,13-14H2
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n/an/a 7.98E+3n/an/an/an/an/an/a



Cleveland Clinic



Assay Description
The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...


J Med Chem 64: (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM479490
PNG
(ML300-based SC inhibitor 29)
Show SMILES Fc1ccc(CN(C(=O)Cn2nnc3ccccc23)c2ccc(cc2)-c2cccnc2)cc1Cl
Show InChI InChI=1S/C26H19ClFN5O/c27-22-14-18(7-12-23(22)28)16-32(21-10-8-19(9-11-21)20-4-3-13-29-15-20)26(34)17-33-25-6-2-1-5-24(25)30-31-33/h1-15H,16-17H2
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n/an/a 8.53E+3n/an/an/an/an/an/a



Cleveland Clinic



Assay Description
The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...


J Med Chem 64: (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM479474
PNG
(ML300-based SC inhibitor 13)
Show SMILES O=C(Cn1nnc2ccccc12)N(Cc1ccsc1)c1ccc(NS(=O)(=O)C2CC2)cc1
Show InChI InChI=1S/C22H21N5O3S2/c28-22(14-27-21-4-2-1-3-20(21)23-25-27)26(13-16-11-12-31-15-16)18-7-5-17(6-8-18)24-32(29,30)19-9-10-19/h1-8,11-12,15,19,24H,9-10,13-14H2
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n/an/a 8.77E+3n/an/an/an/an/an/a



Cleveland Clinic



Assay Description
The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...


J Med Chem 64: (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM479481
PNG
(ML300-based SC inhibitor 20)
Show SMILES Cn1cnc(c1)-c1ccc(cc1)N(Cc1ccsc1)C(=O)Cn1nnc2ccccc12
Show InChI InChI=1S/C23H20N6OS/c1-27-13-21(24-16-27)18-6-8-19(9-7-18)28(12-17-10-11-31-15-17)23(30)14-29-22-5-3-2-4-20(22)25-26-29/h2-11,13,15-16H,12,14H2,1H3
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n/an/a 9.55E+3n/an/an/an/an/an/a



Cleveland Clinic



Assay Description
The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...


J Med Chem 64: (2021)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM479481
PNG
(ML300-based SC inhibitor 20)
Show SMILES Cn1cnc(c1)-c1ccc(cc1)N(Cc1ccsc1)C(=O)Cn1nnc2ccccc12
Show InChI InChI=1S/C23H20N6OS/c1-27-13-21(24-16-27)18-6-8-19(9-7-18)28(12-17-10-11-31-15-17)23(30)14-29-22-5-3-2-4-20(22)25-26-29/h2-11,13,15-16H,12,14H2,1H3
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n/an/a 1.13E+4n/an/an/an/an/an/a



Cleveland Clinic



Assay Description
The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...


J Med Chem 64: (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM479472
PNG
(ML300-based SC inhibitor 11)
Show SMILES O=C(Cn1nnc2ccccc12)N(Cc1ccsc1)c1ccc(cc1)C(=O)NC1CC1
Show InChI InChI=1S/C23H21N5O2S/c29-22(14-28-21-4-2-1-3-20(21)25-26-28)27(13-16-11-12-31-15-16)19-9-5-17(6-10-19)23(30)24-18-7-8-18/h1-6,9-12,15,18H,7-8,13-14H2,(H,24,30)
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n/an/a 1.59E+4n/an/an/an/an/an/a



Cleveland Clinic



Assay Description
The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...


J Med Chem 64: (2021)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM479472
PNG
(ML300-based SC inhibitor 11)
Show SMILES O=C(Cn1nnc2ccccc12)N(Cc1ccsc1)c1ccc(cc1)C(=O)NC1CC1
Show InChI InChI=1S/C23H21N5O2S/c29-22(14-28-21-4-2-1-3-20(21)25-26-28)27(13-16-11-12-31-15-16)19-9-5-17(6-10-19)23(30)24-18-7-8-18/h1-6,9-12,15,18H,7-8,13-14H2,(H,24,30)
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n/an/a 1.66E+4n/an/an/an/an/an/a



Cleveland Clinic



Assay Description
The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...


J Med Chem 64: (2021)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM429465
PNG
(ALP-POS-c59291d4-1 | ML300-based SC inhibitor 7 | ...)
Show SMILES O=C(Cn1nnc2ccccc12)N(Cc1ccsc1)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C25H20N4OS/c30-25(17-29-24-9-5-4-8-23(24)26-27-29)28(16-19-14-15-31-18-19)22-12-10-21(11-13-22)20-6-2-1-3-7-20/h1-15,18H,16-17H2
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n/an/a 1.68E+4n/an/an/an/an/an/a



Cleveland Clinic



Assay Description
The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...


J Med Chem 64: (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM479470
PNG
(ML300-based SC inhibitor 9)
Show SMILES O=C(Cn1nnc2ccccc12)N(Cc1ccsc1)c1ccccc1
Show InChI InChI=1S/C19H16N4OS/c24-19(13-23-18-9-5-4-8-17(18)20-21-23)22(12-15-10-11-25-14-15)16-6-2-1-3-7-16/h1-11,14H,12-13H2
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n/an/a 1.89E+4n/an/an/an/an/an/a



Cleveland Clinic



Assay Description
The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...


J Med Chem 64: (2021)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM479470
PNG
(ML300-based SC inhibitor 9)
Show SMILES O=C(Cn1nnc2ccccc12)N(Cc1ccsc1)c1ccccc1
Show InChI InChI=1S/C19H16N4OS/c24-19(13-23-18-9-5-4-8-17(18)20-21-23)22(12-15-10-11-25-14-15)16-6-2-1-3-7-16/h1-11,14H,12-13H2
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n/an/a 1.97E+4n/an/an/an/an/an/a



Cleveland Clinic



Assay Description
The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...


J Med Chem 64: (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM479479
PNG
(ML300-based SC inhibitor 18)
Show SMILES Cn1cc(cn1)-c1ccc(cc1)N(Cc1ccsc1)C(=O)Cn1nnc2ccccc12
Show InChI InChI=1S/C23H20N6OS/c1-27-14-19(12-24-27)18-6-8-20(9-7-18)28(13-17-10-11-31-16-17)23(30)15-29-22-5-3-2-4-21(22)25-26-29/h2-12,14,16H,13,15H2,1H3
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n/an/a 2.04E+4n/an/an/an/an/an/a



Cleveland Clinic



Assay Description
The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...


J Med Chem 64: (2021)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM479487
PNG
(ML300-based SC inhibitor 26)
Show SMILES O=C(Cn1nnc2ccccc12)N(CC1CCOC1)c1ccc(cc1)-c1cccnc1
Show InChI InChI=1S/C24H23N5O2/c30-24(16-29-23-6-2-1-5-22(23)26-27-29)28(15-18-11-13-31-17-18)21-9-7-19(8-10-21)20-4-3-12-25-14-20/h1-10,12,14,18H,11,13,15-17H2
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n/an/a 2.05E+4n/an/an/an/an/an/a



Cleveland Clinic



Assay Description
The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...


J Med Chem 64: (2021)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM479479
PNG
(ML300-based SC inhibitor 18)
Show SMILES Cn1cc(cn1)-c1ccc(cc1)N(Cc1ccsc1)C(=O)Cn1nnc2ccccc12
Show InChI InChI=1S/C23H20N6OS/c1-27-14-19(12-24-27)18-6-8-20(9-7-18)28(13-17-10-11-31-16-17)23(30)15-29-22-5-3-2-4-21(22)25-26-29/h2-12,14,16H,13,15H2,1H3
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n/an/a 2.28E+4n/an/an/an/an/an/a



Cleveland Clinic



Assay Description
The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...


J Med Chem 64: (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM479487
PNG
(ML300-based SC inhibitor 26)
Show SMILES O=C(Cn1nnc2ccccc12)N(CC1CCOC1)c1ccc(cc1)-c1cccnc1
Show InChI InChI=1S/C24H23N5O2/c30-24(16-29-23-6-2-1-5-22(23)26-27-29)28(15-18-11-13-31-17-18)21-9-7-19(8-10-21)20-4-3-12-25-14-20/h1-10,12,14,18H,11,13,15-17H2
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n/an/a 2.30E+4n/an/an/an/an/an/a



Cleveland Clinic



Assay Description
The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...


J Med Chem 64: (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM429465
PNG
(ALP-POS-c59291d4-1 | ML300-based SC inhibitor 7 | ...)
Show SMILES O=C(Cn1nnc2ccccc12)N(Cc1ccsc1)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C25H20N4OS/c30-25(17-29-24-9-5-4-8-23(24)26-27-29)28(16-19-14-15-31-18-19)22-12-10-21(11-13-22)20-6-2-1-3-7-20/h1-15,18H,16-17H2
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n/an/a 3.12E+4n/an/an/an/an/an/a



Cleveland Clinic



Assay Description
The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...


J Med Chem 64: (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM479480
PNG
(ML300-based SC inhibitor 19)
Show SMILES O=C(Cn1nnc2ccccc12)N(Cc1ccsc1)c1ccc(cc1)-c1cn[nH]c1
Show InChI InChI=1S/C22H18N6OS/c29-22(14-28-21-4-2-1-3-20(21)25-26-28)27(13-16-9-10-30-15-16)19-7-5-17(6-8-19)18-11-23-24-12-18/h1-12,15H,13-14H2,(H,23,24)
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n/an/an/an/a 5.76E+3n/an/an/an/a



Cleveland Clinic



Assay Description
Briefly, Vero E6 ACE2 cells were cultured in 96-well flat-bottom plates at a density of 2 104 cells per well. Following infection of the cells with...


J Med Chem 64: (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM479497
PNG
(ML300-based SC inhibitor 36)
Show SMILES Clc1cccc(CN(C(=O)Cn2nnc3ccccc23)c2ccc(cc2)-c2cn[nH]c2)c1
Show InChI InChI=1S/C24H19ClN6O/c25-20-5-3-4-17(12-20)15-30(21-10-8-18(9-11-21)19-13-26-27-14-19)24(32)16-31-23-7-2-1-6-22(23)28-29-31/h1-14H,15-16H2,(H,26,27)
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n/an/an/an/a 3.31E+3n/an/an/an/a



Cleveland Clinic



Assay Description
Confluent monolayers of Vero E6 ACE2 cells in 12-well plates were washed once with DMEM and infected with approximately 50 plaque forming units (PFUs...


J Med Chem 64: (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM429464
PNG
(ML300-based SC inhibitor 8 | acs.jmedchem.1c00409_...)
Show SMILES O=C(Cn1nnc2ccccc12)N(Cc1ccsc1)c1ccc(cc1)-c1cccnc1
Show InChI InChI=1S/C24H19N5OS/c30-24(16-29-23-6-2-1-5-22(23)26-27-29)28(15-18-11-13-31-17-18)21-9-7-19(8-10-21)20-4-3-12-25-14-20/h1-14,17H,15-16H2
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n/an/an/an/a 1.21E+4n/an/an/an/a



Cleveland Clinic



Assay Description
Briefly, Vero E6 ACE2 cells were cultured in 96-well flat-bottom plates at a density of 2 104 cells per well. Following infection of the cells with...


J Med Chem 64: (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM479499
PNG
(ML300-based SC inhibitor 38)
Show SMILES COc1cc(ccc1N(Cc1cccc(Cl)c1)C(=O)Cn1nnc2ccccc12)-c1cn[nH]c1
Show InChI InChI=1S/C25H21ClN6O2/c1-34-24-12-18(19-13-27-28-14-19)9-10-23(24)31(15-17-5-4-6-20(26)11-17)25(33)16-32-22-8-3-2-7-21(22)29-30-32/h2-14H,15-16H2,1H3,(H,27,28)
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n/an/an/an/a 2.01E+3n/an/an/an/a



Cleveland Clinic



Assay Description
Confluent monolayers of Vero E6 ACE2 cells in 12-well plates were washed once with DMEM and infected with approximately 50 plaque forming units (PFUs...


J Med Chem 64: (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM479496
PNG
(ML300-based SC inhibitor 35)
Show SMILES Clc1cccc(CN(C(=O)Cn2nnc3ccccc23)c2ccc(cc2)-c2ccc[nH]c2=O)c1
Show InChI InChI=1S/C26H20ClN5O2/c27-20-6-3-5-18(15-20)16-31(25(33)17-32-24-9-2-1-8-23(24)29-30-32)21-12-10-19(11-13-21)22-7-4-14-28-26(22)34/h1-15H,16-17H2,(H,28,34)
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n/an/an/an/a 8.77E+3n/an/an/an/a



Cleveland Clinic



Assay Description
Briefly, Vero E6 ACE2 cells were cultured in 96-well flat-bottom plates at a density of 2 104 cells per well. Following infection of the cells with...


J Med Chem 64: (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM479489
PNG
(ML300-based SC inhibitor 28)
Show SMILES Clc1cccc(CN(C(=O)Cn2nnc3ccccc23)c2ccc(cc2)-c2cccnc2)c1
Show InChI InChI=1S/C26H20ClN5O/c27-22-7-3-5-19(15-22)17-31(23-12-10-20(11-13-23)21-6-4-14-28-16-21)26(33)18-32-25-9-2-1-8-24(25)29-30-32/h1-16H,17-18H2
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n/an/an/an/a 1.11E+4n/an/an/an/a



Cleveland Clinic



Assay Description
Confluent monolayers of Vero E6 ACE2 cells in 12-well plates were washed once with DMEM and infected with approximately 50 plaque forming units (PFUs...


J Med Chem 64: (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM479489
PNG
(ML300-based SC inhibitor 28)
Show SMILES Clc1cccc(CN(C(=O)Cn2nnc3ccccc23)c2ccc(cc2)-c2cccnc2)c1
Show InChI InChI=1S/C26H20ClN5O/c27-22-7-3-5-19(15-22)17-31(23-12-10-20(11-13-23)21-6-4-14-28-16-21)26(33)18-32-25-9-2-1-8-24(25)29-30-32/h1-16H,17-18H2
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n/an/an/an/a 7.61E+3n/an/an/an/a



Cleveland Clinic



Assay Description
Briefly, Vero E6 ACE2 cells were cultured in 96-well flat-bottom plates at a density of 2 104 cells per well. Following infection of the cells with...


J Med Chem 64: (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM479501
PNG
(ML300-based SC inhibitor 40)
Show SMILES Clc1cccc(CN(C(=O)Cn2nnc3ccccc23)c2ccc(cn2)-c2cn[nH]c2)c1
Show InChI InChI=1S/C23H18ClN7O/c24-19-5-3-4-16(10-19)14-30(22-9-8-17(11-25-22)18-12-26-27-13-18)23(32)15-31-21-7-2-1-6-20(21)28-29-31/h1-13H,14-15H2,(H,26,27)
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n/an/an/an/a 1.91E+3n/an/an/an/a



Cleveland Clinic



Assay Description
Briefly, Vero E6 ACE2 cells were cultured in 96-well flat-bottom plates at a density of 2 104 cells per well. Following infection of the cells with...


J Med Chem 64: (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM479369
PNG
(ALP-POS-c59291d4-3 | ML300-based SC inhibitor 1 | ...)
Show SMILES O=C(Cn1nnc2ccccc12)N(Cc1ccsc1)c1ccc(NC(=O)C2CC2)cc1
Show InChI InChI=1S/C23H21N5O2S/c29-22(14-28-21-4-2-1-3-20(21)25-26-28)27(13-16-11-12-31-15-16)19-9-7-18(8-10-19)24-23(30)17-5-6-17/h1-4,7-12,15,17H,5-6,13-14H2,(H,24,30)
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n/an/an/an/a 2.82E+4n/an/an/an/a



Cleveland Clinic



Assay Description
Confluent monolayers of Vero E6 ACE2 cells in 12-well plates were washed once with DMEM and infected with approximately 50 plaque forming units (PFUs...


J Med Chem 64: (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM479502
PNG
(ML300-based SC inhibitor 41)
Show SMILES Clc1cccc(CN(C(=O)Cn2nnc3ccccc23)c2ccc(cc2)-c2c[nH]cn2)c1
Show InChI InChI=1S/C24H19ClN6O/c25-19-5-3-4-17(12-19)14-30(20-10-8-18(9-11-20)22-13-26-16-27-22)24(32)15-31-23-7-2-1-6-21(23)28-29-31/h1-13,16H,14-15H2,(H,26,27)
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n/an/an/an/a 500n/an/an/an/a



Cleveland Clinic



Assay Description
Briefly, Vero E6 ACE2 cells were cultured in 96-well flat-bottom plates at a density of 2 104 cells per well. Following infection of the cells with...


J Med Chem 64: (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM479500
PNG
(ML300-based SC inhibitor 39)
Show SMILES Clc1cccc(CN(C(=O)Cn2nnc3ccccc23)c2ccc(nc2)-c2cn[nH]c2)c1
Show InChI InChI=1S/C23H18ClN7O/c24-18-5-3-4-16(10-18)14-30(19-8-9-20(25-13-19)17-11-26-27-12-17)23(32)15-31-22-7-2-1-6-21(22)28-29-31/h1-13H,14-15H2,(H,26,27)
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n/an/an/an/a 4.65E+3n/an/an/an/a



Cleveland Clinic



Assay Description
Confluent monolayers of Vero E6 ACE2 cells in 12-well plates were washed once with DMEM and infected with approximately 50 plaque forming units (PFUs...


J Med Chem 64: (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM479500
PNG
(ML300-based SC inhibitor 39)
Show SMILES Clc1cccc(CN(C(=O)Cn2nnc3ccccc23)c2ccc(nc2)-c2cn[nH]c2)c1
Show InChI InChI=1S/C23H18ClN7O/c24-18-5-3-4-16(10-18)14-30(19-8-9-20(25-13-19)17-11-26-27-12-17)23(32)15-31-22-7-2-1-6-21(22)28-29-31/h1-13H,14-15H2,(H,26,27)
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n/an/an/an/a 3.81E+3n/an/an/an/a



Cleveland Clinic



Assay Description
Briefly, Vero E6 ACE2 cells were cultured in 96-well flat-bottom plates at a density of 2 104 cells per well. Following infection of the cells with...


J Med Chem 64: (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM479482
PNG
(ML300-based SC inhibitor 21)
Show SMILES O=C(Cn1nnc2ccccc12)N(Cc1ccsc1)c1ccc(cc1)-c1c[nH]cn1
Show InChI InChI=1S/C22H18N6OS/c29-22(13-28-21-4-2-1-3-19(21)25-26-28)27(12-16-9-10-30-14-16)18-7-5-17(6-8-18)20-11-23-15-24-20/h1-11,14-15H,12-13H2,(H,23,24)
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n/an/an/an/a 1.75E+3n/an/an/an/a



Cleveland Clinic



Assay Description
Confluent monolayers of Vero E6 ACE2 cells in 12-well plates were washed once with DMEM and infected with approximately 50 plaque forming units (PFUs...


J Med Chem 64: (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM479369
PNG
(ALP-POS-c59291d4-3 | ML300-based SC inhibitor 1 | ...)
Show SMILES O=C(Cn1nnc2ccccc12)N(Cc1ccsc1)c1ccc(NC(=O)C2CC2)cc1
Show InChI InChI=1S/C23H21N5O2S/c29-22(14-28-21-4-2-1-3-20(21)25-26-28)27(13-16-11-12-31-15-16)19-9-7-18(8-10-19)24-23(30)17-5-6-17/h1-4,7-12,15,17H,5-6,13-14H2,(H,24,30)
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n/an/an/an/a 1.99E+4n/an/an/an/a



Cleveland Clinic



Assay Description
Briefly, Vero E6 ACE2 cells were cultured in 96-well flat-bottom plates at a density of 2 104 cells per well. Following infection of the cells with...


J Med Chem 64: (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM479499
PNG
(ML300-based SC inhibitor 38)
Show SMILES COc1cc(ccc1N(Cc1cccc(Cl)c1)C(=O)Cn1nnc2ccccc12)-c1cn[nH]c1
Show InChI InChI=1S/C25H21ClN6O2/c1-34-24-12-18(19-13-27-28-14-19)9-10-23(24)31(15-17-5-4-6-20(26)11-17)25(33)16-32-22-8-3-2-7-21(22)29-30-32/h2-14H,15-16H2,1H3,(H,27,28)
PDB
MMDB

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n/an/an/an/a 2.30E+3n/an/an/an/a



Cleveland Clinic



Assay Description
Briefly, Vero E6 ACE2 cells were cultured in 96-well flat-bottom plates at a density of 2 104 cells per well. Following infection of the cells with...


J Med Chem 64: (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM479497
PNG
(ML300-based SC inhibitor 36)
Show SMILES Clc1cccc(CN(C(=O)Cn2nnc3ccccc23)c2ccc(cc2)-c2cn[nH]c2)c1
Show InChI InChI=1S/C24H19ClN6O/c25-20-5-3-4-17(12-20)15-30(21-10-8-18(9-11-21)19-13-26-27-14-19)24(32)16-31-23-7-2-1-6-22(23)28-29-31/h1-14H,15-16H2,(H,26,27)
PDB
MMDB

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n/an/an/an/a 1.98E+3n/an/an/an/a



Cleveland Clinic



Assay Description
Briefly, Vero E6 ACE2 cells were cultured in 96-well flat-bottom plates at a density of 2 104 cells per well. Following infection of the cells with...


J Med Chem 64: (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM479496
PNG
(ML300-based SC inhibitor 35)
Show SMILES Clc1cccc(CN(C(=O)Cn2nnc3ccccc23)c2ccc(cc2)-c2ccc[nH]c2=O)c1
Show InChI InChI=1S/C26H20ClN5O2/c27-20-6-3-5-18(15-20)16-31(25(33)17-32-24-9-2-1-8-23(24)29-30-32)21-12-10-19(11-13-21)22-7-4-14-28-26(22)34/h1-15H,16-17H2,(H,28,34)
PDB
MMDB

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n/an/an/an/a 1.67E+4n/an/an/an/a



Cleveland Clinic



Assay Description
Confluent monolayers of Vero E6 ACE2 cells in 12-well plates were washed once with DMEM and infected with approximately 50 plaque forming units (PFUs...


J Med Chem 64: (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM479480
PNG
(ML300-based SC inhibitor 19)
Show SMILES O=C(Cn1nnc2ccccc12)N(Cc1ccsc1)c1ccc(cc1)-c1cn[nH]c1
Show InChI InChI=1S/C22H18N6OS/c29-22(14-28-21-4-2-1-3-20(21)25-26-28)27(13-16-9-10-30-15-16)19-7-5-17(6-8-19)18-11-23-24-12-18/h1-12,15H,13-14H2,(H,23,24)
PDB
MMDB

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n/an/an/an/a 7.63E+3n/an/an/an/a



Cleveland Clinic



Assay Description
Confluent monolayers of Vero E6 ACE2 cells in 12-well plates were washed once with DMEM and infected with approximately 50 plaque forming units (PFUs...


J Med Chem 64: (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM429464
PNG
(ML300-based SC inhibitor 8 | acs.jmedchem.1c00409_...)
Show SMILES O=C(Cn1nnc2ccccc12)N(Cc1ccsc1)c1ccc(cc1)-c1cccnc1
Show InChI InChI=1S/C24H19N5OS/c30-24(16-29-23-6-2-1-5-22(23)26-27-29)28(15-18-11-13-31-17-18)21-9-7-19(8-10-21)20-4-3-12-25-14-20/h1-14,17H,15-16H2
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n/an/an/an/a 1.46E+4n/an/an/an/a



Cleveland Clinic



Assay Description
Confluent monolayers of Vero E6 ACE2 cells in 12-well plates were washed once with DMEM and infected with approximately 50 plaque forming units (PFUs...


J Med Chem 64: (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM479502
PNG
(ML300-based SC inhibitor 41)
Show SMILES Clc1cccc(CN(C(=O)Cn2nnc3ccccc23)c2ccc(cc2)-c2c[nH]cn2)c1
Show InChI InChI=1S/C24H19ClN6O/c25-19-5-3-4-17(12-19)14-30(20-10-8-18(9-11-20)22-13-26-16-27-22)24(32)15-31-23-7-2-1-6-21(23)28-29-31/h1-13,16H,14-15H2,(H,26,27)
PDB
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n/an/an/an/a 560n/an/an/an/a



Cleveland Clinic



Assay Description
Confluent monolayers of Vero E6 ACE2 cells in 12-well plates were washed once with DMEM and infected with approximately 50 plaque forming units (PFUs...


J Med Chem 64: (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM479498
PNG
(ML300-based SC inhibitor 37)
Show SMILES COc1cc(ccc1-c1cn[nH]c1)N(Cc1cccc(Cl)c1)C(=O)Cn1nnc2ccccc12
Show InChI InChI=1S/C25H21ClN6O2/c1-34-24-12-20(9-10-21(24)18-13-27-28-14-18)31(15-17-5-4-6-19(26)11-17)25(33)16-32-23-8-3-2-7-22(23)29-30-32/h2-14H,15-16H2,1H3,(H,27,28)
PDB
MMDB

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n/an/an/an/a 3.24E+3n/an/an/an/a



Cleveland Clinic



Assay Description
Confluent monolayers of Vero E6 ACE2 cells in 12-well plates were washed once with DMEM and infected with approximately 50 plaque forming units (PFUs...


J Med Chem 64: (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM479498
PNG
(ML300-based SC inhibitor 37)
Show SMILES COc1cc(ccc1-c1cn[nH]c1)N(Cc1cccc(Cl)c1)C(=O)Cn1nnc2ccccc12
Show InChI InChI=1S/C25H21ClN6O2/c1-34-24-12-20(9-10-21(24)18-13-27-28-14-18)31(15-17-5-4-6-19(26)11-17)25(33)16-32-23-8-3-2-7-22(23)29-30-32/h2-14H,15-16H2,1H3,(H,27,28)
PDB
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n/an/an/an/a 2.93E+3n/an/an/an/a



Cleveland Clinic



Assay Description
Briefly, Vero E6 ACE2 cells were cultured in 96-well flat-bottom plates at a density of 2 104 cells per well. Following infection of the cells with...


J Med Chem 64: (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM479482
PNG
(ML300-based SC inhibitor 21)
Show SMILES O=C(Cn1nnc2ccccc12)N(Cc1ccsc1)c1ccc(cc1)-c1c[nH]cn1
Show InChI InChI=1S/C22H18N6OS/c29-22(13-28-21-4-2-1-3-19(21)25-26-28)27(12-16-9-10-30-14-16)18-7-5-17(6-8-18)20-11-23-15-24-20/h1-11,14-15H,12-13H2,(H,23,24)
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n/an/an/an/a 1.74E+3n/an/an/an/a



Cleveland Clinic



Assay Description
Briefly, Vero E6 ACE2 cells were cultured in 96-well flat-bottom plates at a density of 2 104 cells per well. Following infection of the cells with...


J Med Chem 64: (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM479501
PNG
(ML300-based SC inhibitor 40)
Show SMILES Clc1cccc(CN(C(=O)Cn2nnc3ccccc23)c2ccc(cn2)-c2cn[nH]c2)c1
Show InChI InChI=1S/C23H18ClN7O/c24-19-5-3-4-16(10-19)14-30(22-9-8-17(11-25-22)18-12-26-27-13-18)23(32)15-31-21-7-2-1-6-20(21)28-29-31/h1-13H,14-15H2,(H,26,27)
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n/an/an/an/a 3.39E+3n/an/an/an/a



Cleveland Clinic



Assay Description
Confluent monolayers of Vero E6 ACE2 cells in 12-well plates were washed once with DMEM and infected with approximately 50 plaque forming units (PFUs...


J Med Chem 64: (2021)

More data for this
Ligand-Target Pair
* indicates data uncertainty>20%