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PubMed code 34528437

Compile data set for download or QSAR
Found 44 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


(2019-nCoV)
BDBM496891
PNG
(GRL-2420)
Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@H](O)c1nc2ccccc2s1
Show InChI InChI=1S/C30H35N5O5S/c1-16(2)13-22(34-29(39)23-15-18-19(32-23)8-6-9-24(18)40-3)28(38)33-21(14-17-11-12-31-27(17)37)26(36)30-35-20-7-4-5-10-25(20)41-30/h4-10,15-17,21-22,26,32,36H,11-14H2,1-3H3,(H,31,37)(H,33,38)(H,34,39)/t17-,21-,22-,26-/m0/s1
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18n/an/an/an/an/an/an/an/a



Purdue University



Assay Description
IC50 values were determined for compounds that covalently inhibit SARS-CoV-2 3CLpro using our recently described assay and data fitting methods that ...


J Med Chem 64: 14702-14714 (2021)

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


(2019-nCoV)
BDBM496875
PNG
(indole chloropyridinyl-ester derived, 7d)
Show SMILES Clc1cncc(OC(=O)c2cccc3n(CC=C)ccc23)c1
Show InChI InChI=1S/C17H13ClN2O2/c1-2-7-20-8-6-14-15(4-3-5-16(14)20)17(21)22-13-9-12(18)10-19-11-13/h2-6,8-11H,1,7H2
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n/an/a 73n/an/an/an/an/an/a



Purdue University



Assay Description
IC50 values were determined for compounds that covalently inhibit SARS-CoV-2 3CLpro using our recently described assay and data fitting methods that ...


J Med Chem 64: 14702-14714 (2021)

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


(2019-nCoV)
BDBM496873
PNG
(indole chloropyridinyl-ester derived, 7b)
Show SMILES [O-][N+](=O)c1cccc(c1)S(=O)(=O)n1ccc2cc(ccc12)C(=O)Oc1cncc(Cl)c1
Show InChI InChI=1S/C20H12ClN3O6S/c21-15-9-17(12-22-11-15)30-20(25)14-4-5-19-13(8-14)6-7-23(19)31(28,29)18-3-1-2-16(10-18)24(26)27/h1-12H
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n/an/a 120n/an/an/an/an/an/a



Purdue University



Assay Description
IC50 values were determined for compounds that covalently inhibit SARS-CoV-2 3CLpro using our recently described assay and data fitting methods that ...


J Med Chem 64: 14702-14714 (2021)

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


(2019-nCoV)
BDBM429304
PNG
(acs.jmedchem.1c00409_ST.426 | indole chloropyridin...)
Show SMILES Clc1cncc(OC(=O)c2cccc3[nH]ccc23)c1
Show InChI InChI=1S/C14H9ClN2O2/c15-9-6-10(8-16-7-9)19-14(18)12-2-1-3-13-11(12)4-5-17-13/h1-8,17H
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n/an/a 250n/an/an/an/an/an/a



Purdue University



Assay Description
IC50 values were determined for compounds that covalently inhibit SARS-CoV-2 3CLpro using our recently described assay and data fitting methods that ...


J Med Chem 64: 14702-14714 (2021)

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


(2019-nCoV)
BDBM429306
PNG
(acs.jmedchem.1c00409_ST.427 | indole chloropyridin...)
Show SMILES Clc1cncc(OC(=O)c2ccc3[nH]ccc3c2)c1
Show InChI InChI=1S/C14H9ClN2O2/c15-11-6-12(8-16-7-11)19-14(18)10-1-2-13-9(5-10)3-4-17-13/h1-8,17H
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n/an/a 310n/an/an/an/an/an/a



Purdue University



Assay Description
IC50 values were determined for compounds that covalently inhibit SARS-CoV-2 3CLpro using our recently described assay and data fitting methods that ...


J Med Chem 64: 14702-14714 (2021)

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


(2019-nCoV)
BDBM496871
PNG
(indole chloropyridinyl-ester derived, 2)
Show SMILES Clc1cncc(OC(=O)c2cccc3NCCc23)c1
Show InChI InChI=1S/C14H11ClN2O2/c15-9-6-10(8-16-7-9)19-14(18)12-2-1-3-13-11(12)4-5-17-13/h1-3,6-8,17H,4-5H2
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n/an/a 320n/an/an/an/an/an/a



Purdue University



Assay Description
IC50 values were determined for compounds that covalently inhibit SARS-CoV-2 3CLpro using our recently described assay and data fitting methods that ...


J Med Chem 64: 14702-14714 (2021)

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


(2019-nCoV)
BDBM496881
PNG
(indole chloropyridinyl-ester derived, 7j)
Show SMILES Clc1cncc(OC(=O)c2cccc3[nH]cnc23)c1
Show InChI InChI=1S/C13H8ClN3O2/c14-8-4-9(6-15-5-8)19-13(18)10-2-1-3-11-12(10)17-7-16-11/h1-7H,(H,16,17)
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n/an/a 340n/an/an/an/an/an/a



Purdue University



Assay Description
IC50 values were determined for compounds that covalently inhibit SARS-CoV-2 3CLpro using our recently described assay and data fitting methods that ...


J Med Chem 64: 14702-14714 (2021)

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


(2019-nCoV)
BDBM496876
PNG
(indole chloropyridinyl-ester derived, 7e)
Show SMILES Clc1cncc(OC(=O)c2cccc3n(CC=C)cc(CC=C)c23)c1
Show InChI InChI=1S/C20H17ClN2O2/c1-3-6-14-13-23(9-4-2)18-8-5-7-17(19(14)18)20(24)25-16-10-15(21)11-22-12-16/h3-5,7-8,10-13H,1-2,6,9H2
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n/an/a 380n/an/an/an/an/an/a



Purdue University



Assay Description
IC50 values were determined for compounds that covalently inhibit SARS-CoV-2 3CLpro using our recently described assay and data fitting methods that ...


J Med Chem 64: 14702-14714 (2021)

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


(2019-nCoV)
BDBM496884
PNG
(indole chloropyridinyl-ester derived, 7m)
Show SMILES Clc1cncc(OC(=O)c2cccc3NCCOc23)c1
Show InChI InChI=1S/C14H11ClN2O3/c15-9-6-10(8-16-7-9)20-14(18)11-2-1-3-12-13(11)19-5-4-17-12/h1-3,6-8,17H,4-5H2
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n/an/a 419n/an/an/an/an/an/a



Purdue University



Assay Description
IC50 values were determined for compounds that covalently inhibit SARS-CoV-2 3CLpro using our recently described assay and data fitting methods that ...


J Med Chem 64: 14702-14714 (2021)

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


(2019-nCoV)
BDBM496877
PNG
(indole chloropyridinyl-ester derived, 7f)
Show SMILES Cc1c[nH]c2cccc(C(=O)Oc3cncc(Cl)c3)c12
Show InChI InChI=1S/C15H11ClN2O2/c1-9-6-18-13-4-2-3-12(14(9)13)15(19)20-11-5-10(16)7-17-8-11/h2-8,18H,1H3
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n/an/a 470n/an/an/an/an/an/a



Purdue University



Assay Description
IC50 values were determined for compounds that covalently inhibit SARS-CoV-2 3CLpro using our recently described assay and data fitting methods that ...


J Med Chem 64: 14702-14714 (2021)

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


(2019-nCoV)
BDBM496882
PNG
(indole chloropyridinyl-ester derived, 7k)
Show SMILES Cc1nc2c(cccc2[nH]1)C(=O)Oc1cncc(Cl)c1
Show InChI InChI=1S/C14H10ClN3O2/c1-8-17-12-4-2-3-11(13(12)18-8)14(19)20-10-5-9(15)6-16-7-10/h2-7H,1H3,(H,17,18)
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n/an/a 489n/an/an/an/an/an/a



Purdue University



Assay Description
IC50 values were determined for compounds that covalently inhibit SARS-CoV-2 3CLpro using our recently described assay and data fitting methods that ...


J Med Chem 64: 14702-14714 (2021)

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


(2019-nCoV)
BDBM496879
PNG
(indole chloropyridinyl-ester derived, 7h)
Show SMILES Cc1cc(C(=O)Oc2cncc(Cl)c2)c2cc[nH]c2c1
Show InChI InChI=1S/C15H11ClN2O2/c1-9-4-13(12-2-3-18-14(12)5-9)15(19)20-11-6-10(16)7-17-8-11/h2-8,18H,1H3
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n/an/a 590n/an/an/an/an/an/a



Purdue University



Assay Description
IC50 values were determined for compounds that covalently inhibit SARS-CoV-2 3CLpro using our recently described assay and data fitting methods that ...


J Med Chem 64: 14702-14714 (2021)

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


(2019-nCoV)
BDBM496880
PNG
(indole chloropyridinyl-ester derived, 7i)
Show SMILES Fc1cc(C(=O)Oc2cncc(Cl)c2)c2cc[nH]c2c1
Show InChI InChI=1S/C14H8ClFN2O2/c15-8-3-10(7-17-6-8)20-14(19)12-4-9(16)5-13-11(12)1-2-18-13/h1-7,18H
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n/an/a 870n/an/an/an/an/an/a



Purdue University



Assay Description
IC50 values were determined for compounds that covalently inhibit SARS-CoV-2 3CLpro using our recently described assay and data fitting methods that ...


J Med Chem 64: 14702-14714 (2021)

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


(2019-nCoV)
BDBM496874
PNG
(indole chloropyridinyl-ester derived, 7c)
Show SMILES COc1cccc2[nH]c(cc12)C(=O)Oc1cncc(Cl)c1
Show InChI InChI=1S/C15H11ClN2O3/c1-20-14-4-2-3-12-11(14)6-13(18-12)15(19)21-10-5-9(16)7-17-8-10/h2-8,18H,1H3
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n/an/a 900n/an/an/an/an/an/a



Purdue University



Assay Description
IC50 values were determined for compounds that covalently inhibit SARS-CoV-2 3CLpro using our recently described assay and data fitting methods that ...


J Med Chem 64: 14702-14714 (2021)

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


(2019-nCoV)
BDBM496883
PNG
(indole chloropyridinyl-ester derived, 7l)
Show SMILES Clc1cncc(OC(=O)c2cccc3ncoc23)c1
Show InChI InChI=1S/C13H7ClN2O3/c14-8-4-9(6-15-5-8)19-13(17)10-2-1-3-11-12(10)18-7-16-11/h1-7H
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n/an/a 1.19E+3n/an/an/an/an/an/a



Purdue University



Assay Description
IC50 values were determined for compounds that covalently inhibit SARS-CoV-2 3CLpro using our recently described assay and data fitting methods that ...


J Med Chem 64: 14702-14714 (2021)

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


(2019-nCoV)
BDBM496888
PNG
(indole chloropyridinyl-ester derived, 9d)
Show SMILES Cc1c(Cl)cncc1OC(=O)c1cccc2[nH]ccc12
Show InChI InChI=1S/C15H11ClN2O2/c1-9-12(16)7-17-8-14(9)20-15(19)11-3-2-4-13-10(11)5-6-18-13/h2-8,18H,1H3
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n/an/a 2.22E+3n/an/an/an/an/an/a



Purdue University



Assay Description
IC50 values were determined for compounds that covalently inhibit SARS-CoV-2 3CLpro using our recently described assay and data fitting methods that ...


J Med Chem 64: 14702-14714 (2021)

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


(2019-nCoV)
BDBM496890
PNG
(indole chloropyridinyl-ester derived, 9f)
Show SMILES Cc1ncc(OC(=O)c2cccc3[nH]cnc23)cc1Cl
Show InChI InChI=1S/C14H10ClN3O2/c1-8-11(15)5-9(6-16-8)20-14(19)10-3-2-4-12-13(10)18-7-17-12/h2-7H,1H3,(H,17,18)
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n/an/a 4.43E+3n/an/an/an/an/an/a



Purdue University



Assay Description
IC50 values were determined for compounds that covalently inhibit SARS-CoV-2 3CLpro using our recently described assay and data fitting methods that ...


J Med Chem 64: 14702-14714 (2021)

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


(2019-nCoV)
BDBM496878
PNG
(indole chloropyridinyl-ester derived, 7g)
Show SMILES Cc1ccc2[nH]ccc2c1C(=O)Oc1cncc(Cl)c1
Show InChI InChI=1S/C15H11ClN2O2/c1-9-2-3-13-12(4-5-18-13)14(9)15(19)20-11-6-10(16)7-17-8-11/h2-8,18H,1H3
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n/an/a 1.03E+4n/an/an/an/an/an/a



Purdue University



Assay Description
IC50 values were determined for compounds that covalently inhibit SARS-CoV-2 3CLpro using our recently described assay and data fitting methods that ...


J Med Chem 64: 14702-14714 (2021)

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


(2019-nCoV)
BDBM496889
PNG
(indole chloropyridinyl-ester derived, 9e)
Show SMILES Cc1ncc(OC(=O)c2cccc3[nH]ccc23)cc1Cl
Show InChI InChI=1S/C15H11ClN2O2/c1-9-13(16)7-10(8-18-9)20-15(19)12-3-2-4-14-11(12)5-6-17-14/h2-8,17H,1H3
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n/an/a 1.53E+4n/an/an/an/an/an/a



Purdue University



Assay Description
IC50 values were determined for compounds that covalently inhibit SARS-CoV-2 3CLpro using our recently described assay and data fitting methods that ...


J Med Chem 64: 14702-14714 (2021)

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


(2019-nCoV)
BDBM496885
PNG
(indole chloropyridinyl-ester derived, 9a)
Show SMILES Clc1cncc(NC(=O)c2cccc3[nH]ccc23)c1
Show InChI InChI=1S/C14H10ClN3O/c15-9-6-10(8-16-7-9)18-14(19)12-2-1-3-13-11(12)4-5-17-13/h1-8,17H,(H,18,19)
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n/an/a 1.00E+5n/an/an/an/an/an/a



Purdue University



Assay Description
IC50 values were determined for compounds that covalently inhibit SARS-CoV-2 3CLpro using our recently described assay and data fitting methods that ...


J Med Chem 64: 14702-14714 (2021)

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


(2019-nCoV)
BDBM496886
PNG
(indole chloropyridinyl-ester derived, 9b)
Show SMILES Clc1cccc(OC(=O)c2cccc3[nH]ccc23)c1
Show InChI InChI=1S/C15H10ClNO2/c16-10-3-1-4-11(9-10)19-15(18)13-5-2-6-14-12(13)7-8-17-14/h1-9,17H
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n/an/a 1.00E+5n/an/an/an/an/an/a



Purdue University



Assay Description
IC50 values were determined for compounds that covalently inhibit SARS-CoV-2 3CLpro using our recently described assay and data fitting methods that ...


J Med Chem 64: 14702-14714 (2021)

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


(2019-nCoV)
BDBM496887
PNG
(indole chloropyridinyl-ester derived, 9c)
Show SMILES Cc1ncc(Cl)cc1OC(=O)c1cccc2[nH]ccc12
Show InChI InChI=1S/C15H11ClN2O2/c1-9-14(7-10(16)8-18-9)20-15(19)12-3-2-4-13-11(12)5-6-17-13/h2-8,17H,1H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



Purdue University



Assay Description
IC50 values were determined for compounds that covalently inhibit SARS-CoV-2 3CLpro using our recently described assay and data fitting methods that ...


J Med Chem 64: 14702-14714 (2021)

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


(2019-nCoV)
BDBM496873
PNG
(indole chloropyridinyl-ester derived, 7b)
Show SMILES [O-][N+](=O)c1cccc(c1)S(=O)(=O)n1ccc2cc(ccc12)C(=O)Oc1cncc(Cl)c1
Show InChI InChI=1S/C20H12ClN3O6S/c21-15-9-17(12-22-11-15)30-20(25)14-4-5-19-13(8-14)6-7-23(19)31(28,29)18-3-1-2-16(10-18)24(26)27/h1-12H
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n/an/an/an/a 6.98E+4n/an/an/an/a



Purdue University



Assay Description
VeroE6 cells and TMPRSS2-overexpressing VeroE6 (VeroE6TMPRSS2) cells were obtained from the Japanese Collection of Research Bioresource...


J Med Chem 64: 14702-14714 (2021)

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


(2019-nCoV)
BDBM496877
PNG
(indole chloropyridinyl-ester derived, 7f)
Show SMILES Cc1c[nH]c2cccc(C(=O)Oc3cncc(Cl)c3)c12
Show InChI InChI=1S/C15H11ClN2O2/c1-9-6-18-13-4-2-3-12(14(9)13)15(19)20-11-5-10(16)7-17-8-11/h2-8,18H,1H3
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n/an/an/an/a 5.67E+4n/an/an/an/a



Purdue University



Assay Description
VeroE6 cells and TMPRSS2-overexpressing VeroE6 (VeroE6TMPRSS2) cells were obtained from the Japanese Collection of Research Bioresource...


J Med Chem 64: 14702-14714 (2021)

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


(2019-nCoV)
BDBM496883
PNG
(indole chloropyridinyl-ester derived, 7l)
Show SMILES Clc1cncc(OC(=O)c2cccc3ncoc23)c1
Show InChI InChI=1S/C13H7ClN2O3/c14-8-4-9(6-15-5-8)19-13(17)10-2-1-3-11-12(10)18-7-16-11/h1-7H
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n/an/an/an/a>1.00E+5n/an/an/an/a



Purdue University



Assay Description
VeroE6 cells and TMPRSS2-overexpressing VeroE6 (VeroE6TMPRSS2) cells were obtained from the Japanese Collection of Research Bioresource...


J Med Chem 64: 14702-14714 (2021)

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


(2019-nCoV)
BDBM429306
PNG
(acs.jmedchem.1c00409_ST.427 | indole chloropyridin...)
Show SMILES Clc1cncc(OC(=O)c2ccc3[nH]ccc3c2)c1
Show InChI InChI=1S/C14H9ClN2O2/c15-11-6-12(8-16-7-11)19-14(18)10-1-2-13-9(5-10)3-4-17-13/h1-8,17H
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n/an/an/an/a 4.37E+4n/an/an/an/a



Purdue University



Assay Description
VeroE6 cells and TMPRSS2-overexpressing VeroE6 (VeroE6TMPRSS2) cells were obtained from the Japanese Collection of Research Bioresource...


J Med Chem 64: 14702-14714 (2021)

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


(2019-nCoV)
BDBM496890
PNG
(indole chloropyridinyl-ester derived, 9f)
Show SMILES Cc1ncc(OC(=O)c2cccc3[nH]cnc23)cc1Cl
Show InChI InChI=1S/C14H10ClN3O2/c1-8-11(15)5-9(6-16-8)20-14(19)10-3-2-4-12-13(10)18-7-17-12/h2-7H,1H3,(H,17,18)
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n/an/an/an/a 5.70E+4n/an/an/an/a



Purdue University



Assay Description
VeroE6 cells and TMPRSS2-overexpressing VeroE6 (VeroE6TMPRSS2) cells were obtained from the Japanese Collection of Research Bioresource...


J Med Chem 64: 14702-14714 (2021)

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


(2019-nCoV)
BDBM496891
PNG
(GRL-2420)
Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@H](O)c1nc2ccccc2s1
Show InChI InChI=1S/C30H35N5O5S/c1-16(2)13-22(34-29(39)23-15-18-19(32-23)8-6-9-24(18)40-3)28(38)33-21(14-17-11-12-31-27(17)37)26(36)30-35-20-7-4-5-10-25(20)41-30/h4-10,15-17,21-22,26,32,36H,11-14H2,1-3H3,(H,31,37)(H,33,38)(H,34,39)/t17-,21-,22-,26-/m0/s1
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n/an/an/an/a 4.20E+3n/an/an/an/a



Purdue University



Assay Description
VeroE6 cells and TMPRSS2-overexpressing VeroE6 (VeroE6TMPRSS2) cells were obtained from the Japanese Collection of Research Bioresource...


J Med Chem 64: 14702-14714 (2021)

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


(2019-nCoV)
BDBM429304
PNG
(acs.jmedchem.1c00409_ST.426 | indole chloropyridin...)
Show SMILES Clc1cncc(OC(=O)c2cccc3[nH]ccc23)c1
Show InChI InChI=1S/C14H9ClN2O2/c15-9-6-10(8-16-7-9)19-14(18)12-2-1-3-13-11(12)4-5-17-13/h1-8,17H
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n/an/an/an/a 2.80E+3n/an/an/an/a



Purdue University



Assay Description
VeroE6 cells and TMPRSS2-overexpressing VeroE6 (VeroE6TMPRSS2) cells were obtained from the Japanese Collection of Research Bioresource...


J Med Chem 64: 14702-14714 (2021)

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


(2019-nCoV)
BDBM496885
PNG
(indole chloropyridinyl-ester derived, 9a)
Show SMILES Clc1cncc(NC(=O)c2cccc3[nH]ccc23)c1
Show InChI InChI=1S/C14H10ClN3O/c15-9-6-10(8-16-7-9)18-14(19)12-2-1-3-13-11(12)4-5-17-13/h1-8,17H,(H,18,19)
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n/an/an/an/a 1.00E+5n/an/an/an/a



Purdue University



Assay Description
VeroE6 cells and TMPRSS2-overexpressing VeroE6 (VeroE6TMPRSS2) cells were obtained from the Japanese Collection of Research Bioresource...


J Med Chem 64: 14702-14714 (2021)

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


(2019-nCoV)
BDBM496874
PNG
(indole chloropyridinyl-ester derived, 7c)
Show SMILES COc1cccc2[nH]c(cc12)C(=O)Oc1cncc(Cl)c1
Show InChI InChI=1S/C15H11ClN2O3/c1-20-14-4-2-3-12-11(14)6-13(18-12)15(19)21-10-5-9(16)7-17-8-10/h2-8,18H,1H3
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n/an/an/an/a 8.10E+3n/an/an/an/a



Purdue University



Assay Description
VeroE6 cells and TMPRSS2-overexpressing VeroE6 (VeroE6TMPRSS2) cells were obtained from the Japanese Collection of Research Bioresource...


J Med Chem 64: 14702-14714 (2021)

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


(2019-nCoV)
BDBM496882
PNG
(indole chloropyridinyl-ester derived, 7k)
Show SMILES Cc1nc2c(cccc2[nH]1)C(=O)Oc1cncc(Cl)c1
Show InChI InChI=1S/C14H10ClN3O2/c1-8-17-12-4-2-3-11(13(12)18-8)14(19)20-10-5-9(15)6-16-7-10/h2-7H,1H3,(H,17,18)
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n/an/an/an/a 5.71E+4n/an/an/an/a



Purdue University



Assay Description
VeroE6 cells and TMPRSS2-overexpressing VeroE6 (VeroE6TMPRSS2) cells were obtained from the Japanese Collection of Research Bioresource...


J Med Chem 64: 14702-14714 (2021)

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


(2019-nCoV)
BDBM496884
PNG
(indole chloropyridinyl-ester derived, 7m)
Show SMILES Clc1cncc(OC(=O)c2cccc3NCCOc23)c1
Show InChI InChI=1S/C14H11ClN2O3/c15-9-6-10(8-16-7-9)20-14(18)11-2-1-3-12-13(11)19-5-4-17-12/h1-3,6-8,17H,4-5H2
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n/an/an/an/a>1.00E+5n/an/an/an/a



Purdue University



Assay Description
VeroE6 cells and TMPRSS2-overexpressing VeroE6 (VeroE6TMPRSS2) cells were obtained from the Japanese Collection of Research Bioresource...


J Med Chem 64: 14702-14714 (2021)

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


(2019-nCoV)
BDBM496881
PNG
(indole chloropyridinyl-ester derived, 7j)
Show SMILES Clc1cncc(OC(=O)c2cccc3[nH]cnc23)c1
Show InChI InChI=1S/C13H8ClN3O2/c14-8-4-9(6-15-5-8)19-13(18)10-2-1-3-11-12(10)17-7-16-11/h1-7H,(H,16,17)
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n/an/an/an/a>1.00E+5n/an/an/an/a



Purdue University



Assay Description
VeroE6 cells and TMPRSS2-overexpressing VeroE6 (VeroE6TMPRSS2) cells were obtained from the Japanese Collection of Research Bioresource...


J Med Chem 64: 14702-14714 (2021)

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


(2019-nCoV)
BDBM496876
PNG
(indole chloropyridinyl-ester derived, 7e)
Show SMILES Clc1cncc(OC(=O)c2cccc3n(CC=C)cc(CC=C)c23)c1
Show InChI InChI=1S/C20H17ClN2O2/c1-3-6-14-13-23(9-4-2)18-8-5-7-17(19(14)18)20(24)25-16-10-15(21)11-22-12-16/h3-5,7-8,10-13H,1-2,6,9H2
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n/an/an/an/a 1.15E+4n/an/an/an/a



Purdue University



Assay Description
VeroE6 cells and TMPRSS2-overexpressing VeroE6 (VeroE6TMPRSS2) cells were obtained from the Japanese Collection of Research Bioresource...


J Med Chem 64: 14702-14714 (2021)

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


(2019-nCoV)
BDBM496875
PNG
(indole chloropyridinyl-ester derived, 7d)
Show SMILES Clc1cncc(OC(=O)c2cccc3n(CC=C)ccc23)c1
Show InChI InChI=1S/C17H13ClN2O2/c1-2-7-20-8-6-14-15(4-3-5-16(14)20)17(21)22-13-9-12(18)10-19-11-13/h2-6,8-11H,1,7H2
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n/an/an/an/a 1.50E+4n/an/an/an/a



Purdue University



Assay Description
VeroE6 cells and TMPRSS2-overexpressing VeroE6 (VeroE6TMPRSS2) cells were obtained from the Japanese Collection of Research Bioresource...


J Med Chem 64: 14702-14714 (2021)

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


(2019-nCoV)
BDBM496888
PNG
(indole chloropyridinyl-ester derived, 9d)
Show SMILES Cc1c(Cl)cncc1OC(=O)c1cccc2[nH]ccc12
Show InChI InChI=1S/C15H11ClN2O2/c1-9-12(16)7-17-8-14(9)20-15(19)11-3-2-4-13-10(11)5-6-18-13/h2-8,18H,1H3
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n/an/an/an/a 1.93E+4n/an/an/an/a



Purdue University



Assay Description
VeroE6 cells and TMPRSS2-overexpressing VeroE6 (VeroE6TMPRSS2) cells were obtained from the Japanese Collection of Research Bioresource...


J Med Chem 64: 14702-14714 (2021)

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


(2019-nCoV)
BDBM496887
PNG
(indole chloropyridinyl-ester derived, 9c)
Show SMILES Cc1ncc(Cl)cc1OC(=O)c1cccc2[nH]ccc12
Show InChI InChI=1S/C15H11ClN2O2/c1-9-14(7-10(16)8-18-9)20-15(19)12-3-2-4-13-11(12)5-6-17-13/h2-8,17H,1H3
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n/an/an/an/a>1.00E+5n/an/an/an/a



Purdue University



Assay Description
VeroE6 cells and TMPRSS2-overexpressing VeroE6 (VeroE6TMPRSS2) cells were obtained from the Japanese Collection of Research Bioresource...


J Med Chem 64: 14702-14714 (2021)

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


(2019-nCoV)
BDBM496886
PNG
(indole chloropyridinyl-ester derived, 9b)
Show SMILES Clc1cccc(OC(=O)c2cccc3[nH]ccc23)c1
Show InChI InChI=1S/C15H10ClNO2/c16-10-3-1-4-11(9-10)19-15(18)13-5-2-6-14-12(13)7-8-17-14/h1-9,17H
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n/an/an/an/a 1.00E+5n/an/an/an/a



Purdue University



Assay Description
VeroE6 cells and TMPRSS2-overexpressing VeroE6 (VeroE6TMPRSS2) cells were obtained from the Japanese Collection of Research Bioresource...


J Med Chem 64: 14702-14714 (2021)

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


(2019-nCoV)
BDBM496879
PNG
(indole chloropyridinyl-ester derived, 7h)
Show SMILES Cc1cc(C(=O)Oc2cncc(Cl)c2)c2cc[nH]c2c1
Show InChI InChI=1S/C15H11ClN2O2/c1-9-4-13(12-2-3-18-14(12)5-9)15(19)20-11-6-10(16)7-17-8-11/h2-8,18H,1H3
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n/an/an/an/a 3.10E+3n/an/an/an/a



Purdue University



Assay Description
VeroE6 cells and TMPRSS2-overexpressing VeroE6 (VeroE6TMPRSS2) cells were obtained from the Japanese Collection of Research Bioresource...


J Med Chem 64: 14702-14714 (2021)

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


(2019-nCoV)
BDBM496889
PNG
(indole chloropyridinyl-ester derived, 9e)
Show SMILES Cc1ncc(OC(=O)c2cccc3[nH]ccc23)cc1Cl
Show InChI InChI=1S/C15H11ClN2O2/c1-9-13(16)7-10(8-18-9)20-15(19)12-3-2-4-14-11(12)5-6-17-14/h2-8,17H,1H3
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n/an/an/an/a 3.00E+4n/an/an/an/a



Purdue University



Assay Description
VeroE6 cells and TMPRSS2-overexpressing VeroE6 (VeroE6TMPRSS2) cells were obtained from the Japanese Collection of Research Bioresource...


J Med Chem 64: 14702-14714 (2021)

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


(2019-nCoV)
BDBM496878
PNG
(indole chloropyridinyl-ester derived, 7g)
Show SMILES Cc1ccc2[nH]ccc2c1C(=O)Oc1cncc(Cl)c1
Show InChI InChI=1S/C15H11ClN2O2/c1-9-2-3-13-12(4-5-18-13)14(9)15(19)20-11-6-10(16)7-17-8-11/h2-8,18H,1H3
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n/an/an/an/a>1.00E+5n/an/an/an/a



Purdue University



Assay Description
VeroE6 cells and TMPRSS2-overexpressing VeroE6 (VeroE6TMPRSS2) cells were obtained from the Japanese Collection of Research Bioresource...


J Med Chem 64: 14702-14714 (2021)

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


(2019-nCoV)
BDBM496880
PNG
(indole chloropyridinyl-ester derived, 7i)
Show SMILES Fc1cc(C(=O)Oc2cncc(Cl)c2)c2cc[nH]c2c1
Show InChI InChI=1S/C14H8ClFN2O2/c15-8-3-10(7-17-6-8)20-14(19)12-4-9(16)5-13-11(12)1-2-18-13/h1-7,18H
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n/an/an/an/a 1.40E+4n/an/an/an/a



Purdue University



Assay Description
VeroE6 cells and TMPRSS2-overexpressing VeroE6 (VeroE6TMPRSS2) cells were obtained from the Japanese Collection of Research Bioresource...


J Med Chem 64: 14702-14714 (2021)

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


(2019-nCoV)
BDBM496871
PNG
(indole chloropyridinyl-ester derived, 2)
Show SMILES Clc1cncc(OC(=O)c2cccc3NCCc23)c1
Show InChI InChI=1S/C14H11ClN2O2/c15-9-6-10(8-16-7-9)19-14(18)12-2-1-3-13-11(12)4-5-17-13/h1-3,6-8,17H,4-5H2
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n/an/an/an/a 1.50E+4n/an/an/an/a



Purdue University



Assay Description
VeroE6 cells and TMPRSS2-overexpressing VeroE6 (VeroE6TMPRSS2) cells were obtained from the Japanese Collection of Research Bioresource...


J Med Chem 64: 14702-14714 (2021)

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