Compile Data Set for Download or QSAR
Found 307 of ki for UniProtKB: P0C6X7
TargetReplicase polyprotein 1ab(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
Michigan State University

LigandPNGBDBM512405(acs.jmedchem.1c00409_ST.2)
Show SMILES CC(C)C[C@@H](NC(=O)[C@H](NC(=O)COc1cccc(c1)N(C)C)C(C)C)C(=O)N[C@H](C[C@H]1CCNC1=O)C(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C35H46N6O6S/c1-20(2)16-27(38-34(46)30(21(3)4)40-29(42)19-47-24-11-9-10-23(18-24)41(5)6)33(45)37-26(17-22-14-15-36-32(22)44)31(43)35-39-25-12-7-8-13-28(25)48-35/h7-13,18,20-22,26-27,30H,14-17,19H2,1-6H3,(H,36,44)(H,37,45)(H,38,46)(H,40,42)/t22-,26-,27-,30-/m1/s1
Affinity DataKi:  3nMAssay Description:This is a review article. Please point to the original journal.More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
In DepthDetails PubMed
TargetReplicase polyprotein 1ab(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
Michigan State University

LigandPNGBDBM429243(jm5b01461, Compound 60)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1cccc(c1)N(C)C)C(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C35H46N6O6S/c1-20(2)16-27(38-33(45)29(21(3)4)40-35(46)47-19-22-10-9-11-24(17-22)41(5)6)32(44)37-26(18-23-14-15-36-31(23)43)30(42)34-39-25-12-7-8-13-28(25)48-34/h7-13,17,20-21,23,26-27,29H,14-16,18-19H2,1-6H3,(H,36,43)(H,37,44)(H,38,45)(H,40,46)/t23-,26-,27-,29-/m0/s1
Affinity DataKi:  3nMAssay Description:This is a review article.More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetReplicase polyprotein 1ab(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
Michigan State University

LigandPNGBDBM429243(jm5b01461, Compound 60)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1cccc(c1)N(C)C)C(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C35H46N6O6S/c1-20(2)16-27(38-33(45)29(21(3)4)40-35(46)47-19-22-10-9-11-24(17-22)41(5)6)32(44)37-26(18-23-14-15-36-31(23)43)30(42)34-39-25-12-7-8-13-28(25)48-34/h7-13,17,20-21,23,26-27,29H,14-16,18-19H2,1-6H3,(H,36,43)(H,37,44)(H,38,45)(H,40,46)/t23-,26-,27-,29-/m0/s1
Affinity DataKi:  3.10nMAssay Description:This is a review article.More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetReplicase polyprotein 1ab(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
Michigan State University

LigandPNGBDBM512689(acs.jmedchem.1c00409_ST.283)
Show SMILES COc1ccccc1OCC(=O)N[C@H](C(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C[C@H]1CCNC1=O)C(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C34H43N5O7S/c1-19(2)16-24(37-33(44)29(20(3)4)39-28(40)18-46-26-12-8-7-11-25(26)45-5)32(43)36-23(17-21-14-15-35-31(21)42)30(41)34-38-22-10-6-9-13-27(22)47-34/h6-13,19-21,23-24,29H,14-18H2,1-5H3,(H,35,42)(H,36,43)(H,37,44)(H,39,40)/t21-,23-,24-,29-/m1/s1
Affinity DataKi:  4.10nMAssay Description:This is a review article. Please point to the original journal.More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
In DepthDetails PubMed
TargetReplicase polyprotein 1ab(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
Michigan State University

LigandPNGBDBM512406(acs.jmedchem.1c00409_ST.3)
Show SMILES CC(C)C[C@@H](NC(=O)[C@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@H](C[C@H]1CCNC1=O)C(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C33H41N5O6S/c1-19(2)16-25(36-31(42)27(20(3)4)38-33(43)44-18-21-10-6-5-7-11-21)30(41)35-24(17-22-14-15-34-29(22)40)28(39)32-37-23-12-8-9-13-26(23)45-32/h5-13,19-20,22,24-25,27H,14-18H2,1-4H3,(H,34,40)(H,35,41)(H,36,42)(H,38,43)/t22-,24-,25-,27-/m1/s1
Affinity DataKi:  4.10nMAssay Description:This is a review article. Please point to the original journal.More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
In DepthDetails PubMed
TargetReplicase polyprotein 1ab(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
Michigan State University

LigandPNGBDBM429242(acs.jmedchem.1c00409_ST.4 | jm5b01461, Compound 59)
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(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C30H33N5O5S/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/h4-10,15-17,21-22,32H,11-14H2,1-3H3,(H,31,37)(H,33,38)(H,34,39)/t17-,21-,22-/m0/s1
Affinity DataKi:  6nMAssay Description:This is a review article.More data for this Ligand-Target Pair
TargetReplicase polyprotein 1ab(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
Michigan State University

LigandPNGBDBM429242(acs.jmedchem.1c00409_ST.4 | jm5b01461, Compound 59)
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(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C30H33N5O5S/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/h4-10,15-17,21-22,32H,11-14H2,1-3H3,(H,31,37)(H,33,38)(H,34,39)/t17-,21-,22-/m0/s1
Affinity DataKi:  6nMAssay Description:This is a review article.More data for this Ligand-Target Pair
TargetReplicase polyprotein 1ab(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
Michigan State University

LigandPNGBDBM429242(acs.jmedchem.1c00409_ST.4 | jm5b01461, Compound 59)
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(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C30H33N5O5S/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/h4-10,15-17,21-22,32H,11-14H2,1-3H3,(H,31,37)(H,33,38)(H,34,39)/t17-,21-,22-/m0/s1
Affinity DataKi:  6.30nMAssay Description:This is a review article. Please point to the original journal.More data for this Ligand-Target Pair
TargetReplicase polyprotein 1ab(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
Michigan State University

LigandPNGBDBM59242(Benzotriazole ester, 8 | acs.jmedchem.1c00409_ST.6...)
Show SMILES O=C(On1nnc2ccccc12)c1ccc2[nH]ccc2c1
Show InChI InChI=1S/C15H10N4O2/c20-15(11-5-6-12-10(9-11)7-8-16-12)21-19-14-4-2-1-3-13(14)17-18-19/h1-9,16H
Affinity DataKi:  7.5nMAssay Description:This is a review article.More data for this Ligand-Target Pair
Ligand InfoPC cidPC sidPDB
TargetReplicase polyprotein 1ab(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
Michigan State University

LigandPNGBDBM59242(Benzotriazole ester, 8 | acs.jmedchem.1c00409_ST.6...)
Show SMILES O=C(On1nnc2ccccc12)c1ccc2[nH]ccc2c1
Show InChI InChI=1S/C15H10N4O2/c20-15(11-5-6-12-10(9-11)7-8-16-12)21-19-14-4-2-1-3-13(14)17-18-19/h1-9,16H
Affinity DataKi:  7.5nMAssay Description:This is a review article. Please point to the original journal.More data for this Ligand-Target Pair
Ligand InfoPC cidPC sidPDB
TargetReplicase polyprotein 1ab(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
Michigan State University

LigandPNGBDBM59242(Benzotriazole ester, 8 | acs.jmedchem.1c00409_ST.6...)
Show SMILES O=C(On1nnc2ccccc12)c1ccc2[nH]ccc2c1
Show InChI InChI=1S/C15H10N4O2/c20-15(11-5-6-12-10(9-11)7-8-16-12)21-19-14-4-2-1-3-13(14)17-18-19/h1-9,16H
Affinity DataKi:  7.5nMpH: 7.5Assay Description:Inhibition assay against SARS-CoV 3CL protease, a fluorometric assay was utilized to determine the inhibition constants of the samples.More data for this Ligand-Target Pair
Ligand InfoPC cidPC sidPDB
TargetReplicase polyprotein 1ab(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
Michigan State University

LigandPNGBDBM429296(jm5b01461, Compound 116)
Show SMILES O=C(On1nnc2ccccc12)C(=O)c1ccc2[nH]ccc2c1
Show InChI InChI=1S/C16H10N4O3/c21-15(11-5-6-12-10(9-11)7-8-17-12)16(22)23-20-14-4-2-1-3-13(14)18-19-20/h1-9,17H
Affinity DataKi:  7.5nMAssay Description:This is a review article.More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetReplicase polyprotein 1ab(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
Michigan State University

LigandPNGBDBM512410(acs.jmedchem.1c00409_ST.7)
Show SMILES CC(C)C[C@@H](NC(=O)[C@H](NC(=O)COc1ccc(O)cc1)C(C)C)C(=O)N[C@H](C[C@H]1CCNC1=O)C(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C33H41N5O7S/c1-18(2)15-25(36-32(44)28(19(3)4)38-27(40)17-45-22-11-9-21(39)10-12-22)31(43)35-24(16-20-13-14-34-30(20)42)29(41)33-37-23-7-5-6-8-26(23)46-33/h5-12,18-20,24-25,28,39H,13-17H2,1-4H3,(H,34,42)(H,35,43)(H,36,44)(H,38,40)/t20-,24-,25-,28-/m1/s1
Affinity DataKi:  11nMAssay Description:This is a review article. Please point to the original journal.More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
In DepthDetails PubMed
TargetReplicase polyprotein 1ab(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
Michigan State University

LigandPNGBDBM429294(jm5b01461, Compound 114)
Show SMILES CCN(CC)c1ccc(cc1)C(=O)C(=O)On1nnc2ccccc12
Show InChI InChI=1S/C18H18N4O3/c1-3-21(4-2)14-11-9-13(10-12-14)17(23)18(24)25-22-16-8-6-5-7-15(16)19-20-22/h5-12H,3-4H2,1-2H3
Affinity DataKi:  11nMAssay Description:This is a review article.More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetReplicase polyprotein 1ab(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
Michigan State University

LigandPNGBDBM59240(Benzotriazole ester, 6 | acs.jmedchem.1c00409_ST.8)
Show SMILES CCN(CC)c1ccc(cc1)C(=O)On1nnc2ccccc12
Show InChI InChI=1S/C17H18N4O2/c1-3-20(4-2)14-11-9-13(10-12-14)17(22)23-21-16-8-6-5-7-15(16)18-19-21/h5-12H,3-4H2,1-2H3
Affinity DataKi:  11nMAssay Description:This is a review article. Please point to the original journal.More data for this Ligand-Target Pair
In DepthDetails PubMed
TargetReplicase polyprotein 1ab(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
Michigan State University

LigandPNGBDBM59240(Benzotriazole ester, 6 | acs.jmedchem.1c00409_ST.8)
Show SMILES CCN(CC)c1ccc(cc1)C(=O)On1nnc2ccccc12
Show InChI InChI=1S/C17H18N4O2/c1-3-20(4-2)14-11-9-13(10-12-14)17(22)23-21-16-8-6-5-7-15(16)18-19-21/h5-12H,3-4H2,1-2H3
Affinity DataKi:  11.1nMpH: 7.5Assay Description:Inhibition assay against SARS-CoV 3CL protease, a fluorometric assay was utilized to determine the inhibition constants of the samples.More data for this Ligand-Target Pair
TargetReplicase polyprotein 1ab(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
Michigan State University

LigandPNGBDBM429293(jm5b01461, Compound 113)
Show SMILES CNc1ccc(cc1)C(=O)C(=O)On1nnc2ccccc12
Show InChI InChI=1S/C15H12N4O3/c1-16-11-8-6-10(7-9-11)14(20)15(21)22-19-13-5-3-2-4-12(13)17-18-19/h2-9,16H,1H3
Affinity DataKi:  12nMAssay Description:This is a review article.More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetReplicase polyprotein 1ab(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
Michigan State University

LigandPNGBDBM59239(Benzotriazole ester, 5 | acs.jmedchem.1c00409_ST.9)
Show SMILES CNc1ccc(cc1)C(=O)On1nnc2ccccc12
Show InChI InChI=1S/C14H12N4O2/c1-15-11-8-6-10(7-9-11)14(19)20-18-13-5-3-2-4-12(13)16-17-18/h2-9,15H,1H3
Affinity DataKi:  12nMAssay Description:This is a review article. Please point to the original journal.More data for this Ligand-Target Pair
In DepthDetails PubMed
TargetReplicase polyprotein 1ab(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
Michigan State University

LigandPNGBDBM59243(Benzotriazole ester, 9 | acs.jmedchem.1c00409_ST.1...)
Show SMILES O=C(On1nnc2ccccc12)c1cc2ccccc2[nH]1
Show InChI InChI=1S/C15H10N4O2/c20-15(13-9-10-5-1-2-6-11(10)16-13)21-19-14-8-4-3-7-12(14)17-18-19/h1-9,16H
Affinity DataKi:  12nMAssay Description:This is a review article. Please point to the original journal.More data for this Ligand-Target Pair
In DepthDetails PubMed
TargetReplicase polyprotein 1ab(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
Michigan State University

LigandPNGBDBM429297(jm5b01461, Compound 117)
Show SMILES O=C(On1nnc2ccccc12)C(=O)c1cc2ccccc2[nH]1
Show InChI InChI=1S/C16H10N4O3/c21-15(13-9-10-5-1-2-6-11(10)17-13)16(22)23-20-14-8-4-3-7-12(14)18-19-20/h1-9,17H
Affinity DataKi:  12nMAssay Description:This is a review article.More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetReplicase polyprotein 1ab(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
Michigan State University

LigandPNGBDBM59239(Benzotriazole ester, 5 | acs.jmedchem.1c00409_ST.9)
Show SMILES CNc1ccc(cc1)C(=O)On1nnc2ccccc12
Show InChI InChI=1S/C14H12N4O2/c1-15-11-8-6-10(7-9-11)14(19)20-18-13-5-3-2-4-12(13)16-17-18/h2-9,15H,1H3
Affinity DataKi:  12.1nMpH: 7.5Assay Description:Inhibition assay against SARS-CoV 3CL protease, a fluorometric assay was utilized to determine the inhibition constants of the samples.More data for this Ligand-Target Pair
TargetReplicase polyprotein 1ab(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
Michigan State University

LigandPNGBDBM59243(Benzotriazole ester, 9 | acs.jmedchem.1c00409_ST.1...)
Show SMILES O=C(On1nnc2ccccc12)c1cc2ccccc2[nH]1
Show InChI InChI=1S/C15H10N4O2/c20-15(13-9-10-5-1-2-6-11(10)16-13)21-19-14-8-4-3-7-12(14)17-18-19/h1-9,16H
Affinity DataKi:  12.3nMpH: 7.5Assay Description:Inhibition assay against SARS-CoV 3CL protease, a fluorometric assay was utilized to determine the inhibition constants of the samples.More data for this Ligand-Target Pair
TargetReplicase polyprotein 1ab(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
Michigan State University

LigandPNGBDBM59244(Benzotriazole ester, 10 | acs.jmedchem.1c00409_ST....)
Show SMILES Fc1ccc2[nH]c(cc2c1)C(=O)On1nnc2ccccc12
Show InChI InChI=1S/C15H9FN4O2/c16-10-5-6-11-9(7-10)8-13(17-11)15(21)22-20-14-4-2-1-3-12(14)18-19-20/h1-8,17H
Affinity DataKi:  13.8nMpH: 7.5Assay Description:Inhibition assay against SARS-CoV 3CL protease, a fluorometric assay was utilized to determine the inhibition constants of the samples.More data for this Ligand-Target Pair
TargetReplicase polyprotein 1ab(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
Michigan State University

LigandPNGBDBM59244(Benzotriazole ester, 10 | acs.jmedchem.1c00409_ST....)
Show SMILES Fc1ccc2[nH]c(cc2c1)C(=O)On1nnc2ccccc12
Show InChI InChI=1S/C15H9FN4O2/c16-10-5-6-11-9(7-10)8-13(17-11)15(21)22-20-14-4-2-1-3-12(14)18-19-20/h1-8,17H
Affinity DataKi:  14nMAssay Description:This is a review article. Please point to the original journal.More data for this Ligand-Target Pair
In DepthDetails PubMed
TargetReplicase polyprotein 1ab(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
Michigan State University

LigandPNGBDBM512415(acs.jmedchem.1c00409_ST.12)
Show SMILES COc1ccc(OCC(=O)N[C@H](C(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C[C@H]2CCNC2=O)C(=O)c2nc3ccccc3s2)cc1
Show InChI InChI=1S/C34H43N5O7S/c1-19(2)16-26(37-33(44)29(20(3)4)39-28(40)18-46-23-12-10-22(45-5)11-13-23)32(43)36-25(17-21-14-15-35-31(21)42)30(41)34-38-24-8-6-7-9-27(24)47-34/h6-13,19-21,25-26,29H,14-18H2,1-5H3,(H,35,42)(H,36,43)(H,37,44)(H,39,40)/t21-,25-,26-,29-/m1/s1
Affinity DataKi:  14nMAssay Description:This is a review article. Please point to the original journal.More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
In DepthDetails PubMed
TargetReplicase polyprotein 1ab(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
Michigan State University

LigandPNGBDBM59238(Benzotriazole ester, 4 | acs.jmedchem.1c00409_ST.1...)
Show SMILES CN(C)c1ccc(cc1)C(=O)On1nnc2ccccc12
Show InChI InChI=1S/C15H14N4O2/c1-18(2)12-9-7-11(8-10-12)15(20)21-19-14-6-4-3-5-13(14)16-17-19/h3-10H,1-2H3
Affinity DataKi:  17nMAssay Description:This is a review article. Please point to the original journal.More data for this Ligand-Target Pair
In DepthDetails PubMed
TargetReplicase polyprotein 1ab(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
Michigan State University

LigandPNGBDBM429292(jm5b01461, Compound 112)
Show SMILES CN(C)c1ccc(cc1)C(=O)C(=O)On1nnc2ccccc12
Show InChI InChI=1S/C16H14N4O3/c1-19(2)12-9-7-11(8-10-12)15(21)16(22)23-20-14-6-4-3-5-13(14)17-18-20/h3-10H,1-2H3
Affinity DataKi:  17nMAssay Description:This is a review article.More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetReplicase polyprotein 1ab(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
Michigan State University

LigandPNGBDBM59238(Benzotriazole ester, 4 | acs.jmedchem.1c00409_ST.1...)
Show SMILES CN(C)c1ccc(cc1)C(=O)On1nnc2ccccc12
Show InChI InChI=1S/C15H14N4O2/c1-18(2)12-9-7-11(8-10-12)15(20)21-19-14-6-4-3-5-13(14)16-17-19/h3-10H,1-2H3
Affinity DataKi:  17nMAssay Description:This is a review article.More data for this Ligand-Target Pair
TargetReplicase polyprotein 1ab(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
Michigan State University

LigandPNGBDBM59238(Benzotriazole ester, 4 | acs.jmedchem.1c00409_ST.1...)
Show SMILES CN(C)c1ccc(cc1)C(=O)On1nnc2ccccc12
Show InChI InChI=1S/C15H14N4O2/c1-18(2)12-9-7-11(8-10-12)15(20)21-19-14-6-4-3-5-13(14)16-17-19/h3-10H,1-2H3
Affinity DataKi:  17.4nMpH: 7.5Assay Description:Inhibition assay against SARS-CoV 3CL protease, a fluorometric assay was utilized to determine the inhibition constants of the samples.More data for this Ligand-Target Pair
TargetReplicase polyprotein 1ab(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
Michigan State University

LigandPNGBDBM59237(Benzotriazole ester, 3 | acs.jmedchem.1c00409_ST.1...)
Show SMILES Nc1ccccc1C(=O)On1nnc2ccccc12
Show InChI InChI=1S/C13H10N4O2/c14-10-6-2-1-5-9(10)13(18)19-17-12-8-4-3-7-11(12)15-16-17/h1-8H,14H2
Affinity DataKi:  19.5nMpH: 7.5Assay Description:Inhibition assay against SARS-CoV 3CL protease, a fluorometric assay was utilized to determine the inhibition constants of the samples.More data for this Ligand-Target Pair
TargetReplicase polyprotein 1ab(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
Michigan State University

LigandPNGBDBM59237(Benzotriazole ester, 3 | acs.jmedchem.1c00409_ST.1...)
Show SMILES Nc1ccccc1C(=O)On1nnc2ccccc12
Show InChI InChI=1S/C13H10N4O2/c14-10-6-2-1-5-9(10)13(18)19-17-12-8-4-3-7-11(12)15-16-17/h1-8H,14H2
Affinity DataKi:  20nMAssay Description:This is a review article. Please point to the original journal.More data for this Ligand-Target Pair
In DepthDetails PubMed
TargetReplicase polyprotein 1ab(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
Michigan State University

LigandPNGBDBM59237(Benzotriazole ester, 3 | acs.jmedchem.1c00409_ST.1...)
Show SMILES Nc1ccccc1C(=O)On1nnc2ccccc12
Show InChI InChI=1S/C13H10N4O2/c14-10-6-2-1-5-9(10)13(18)19-17-12-8-4-3-7-11(12)15-16-17/h1-8H,14H2
Affinity DataKi:  20nMAssay Description:This is a review article.More data for this Ligand-Target Pair
TargetReplicase polyprotein 1ab(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
Michigan State University

LigandPNGBDBM59237(Benzotriazole ester, 3 | acs.jmedchem.1c00409_ST.1...)
Show SMILES Nc1ccccc1C(=O)On1nnc2ccccc12
Show InChI InChI=1S/C13H10N4O2/c14-10-6-2-1-5-9(10)13(18)19-17-12-8-4-3-7-11(12)15-16-17/h1-8H,14H2
Affinity DataKi:  20nMAssay Description:This is a review article.More data for this Ligand-Target Pair
TargetReplicase polyprotein 1ab(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
Michigan State University

LigandPNGBDBM512422(acs.jmedchem.1c00409_ST.19)
Show SMILES CC(C)C[C@@H](NC(=O)[C@H](NC(=O)COc1ccccc1)C(C)C)C(=O)N[C@H](C[C@H]1CCNC1=O)C(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C33H41N5O6S/c1-19(2)16-25(36-32(43)28(20(3)4)38-27(39)18-44-22-10-6-5-7-11-22)31(42)35-24(17-21-14-15-34-30(21)41)29(40)33-37-23-12-8-9-13-26(23)45-33/h5-13,19-21,24-25,28H,14-18H2,1-4H3,(H,34,41)(H,35,42)(H,36,43)(H,38,39)/t21-,24-,25-,28-/m1/s1
Affinity DataKi:  22nMAssay Description:This is a review article. Please point to the original journal.More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
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TargetReplicase polyprotein 1ab(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
Michigan State University

LigandPNGBDBM429360(acs.jmedchem.1c00409_ST.31 | cmdc.202100576, 4a | ...)
Show SMILES OB(O)c1cc(cc(c1)[N+]([O-])=O)C(=O)Nc1ccc(NC(=O)c2cc(cc(c2)[N+]([O-])=O)B(O)O)cc1
Show InChI InChI=1S/C20H16B2N4O10/c27-19(11-5-13(21(29)30)9-17(7-11)25(33)34)23-15-1-2-16(4-3-15)24-20(28)12-6-14(22(31)32)10-18(8-12)26(35)36/h1-10,29-32H,(H,23,27)(H,24,28)
Affinity DataKi:  22nMAssay Description:Please point to the patents.More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
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TargetReplicase polyprotein 1ab(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
Michigan State University

LigandPNGBDBM512421(acs.jmedchem.1c00409_ST.18)
Show SMILES CC(C)C[C@H](NC(=O)c1nc2ccccc2[nH]1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C28H30N6O4S/c1-15(2)13-21(33-27(38)24-30-17-7-3-4-8-18(17)31-24)26(37)32-20(14-16-11-12-29-25(16)36)23(35)28-34-19-9-5-6-10-22(19)39-28/h3-10,15-16,20-21H,11-14H2,1-2H3,(H,29,36)(H,30,31)(H,32,37)(H,33,38)/t16-,20-,21-/m0/s1
Affinity DataKi:  22nMAssay Description:This is a review article. Please point to the original journal.More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
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TargetReplicase polyprotein 1ab(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
Michigan State University

LigandPNGBDBM59241(Benzotriazole ester, 7)
Show SMILES O=C(On1nnc2ccccc12)c1ccc2nc[nH]c2c1
Show InChI InChI=1S/C14H9N5O2/c20-14(9-5-6-10-12(7-9)16-8-15-10)21-19-13-4-2-1-3-11(13)17-18-19/h1-8H,(H,15,16)
Affinity DataKi:  22.9nMpH: 7.5Assay Description:Inhibition assay against SARS-CoV 3CL protease, a fluorometric assay was utilized to determine the inhibition constants of the samples.More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetReplicase polyprotein 1ab(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
Michigan State University

LigandPNGBDBM429417(acs.jmedchem.1c00409_ST.20 | med.21724, Compound 9...)
Show SMILES O=C(On1nnc2ccccc12)c1ccc2[nH]cnc2c1
Show InChI InChI=1S/C14H9N5O2/c20-14(9-5-6-10-12(7-9)16-8-15-10)21-19-13-4-2-1-3-11(13)17-18-19/h1-8H,(H,15,16)
Affinity DataKi:  23nMAssay Description:This is a review article.More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetReplicase polyprotein 1ab(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
Michigan State University

LigandPNGBDBM429295(jm5b01461, Compound 115)
Show SMILES O=C(On1nnc2ccccc12)C(=O)c1ccc2[nH]cnc2c1
Show InChI InChI=1S/C15H9N5O3/c21-14(9-5-6-10-12(7-9)17-8-16-10)15(22)23-20-13-4-2-1-3-11(13)18-19-20/h1-8H,(H,16,17)
Affinity DataKi:  23nMAssay Description:This is a review article.More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetReplicase polyprotein 1ab(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
Michigan State University

LigandPNGBDBM429417(acs.jmedchem.1c00409_ST.20 | med.21724, Compound 9...)
Show SMILES O=C(On1nnc2ccccc12)c1ccc2[nH]cnc2c1
Show InChI InChI=1S/C14H9N5O2/c20-14(9-5-6-10-12(7-9)16-8-15-10)21-19-13-4-2-1-3-11(13)17-18-19/h1-8H,(H,15,16)
Affinity DataKi:  23nMAssay Description:This is a review article. Please point to the original journal.More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
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TargetReplicase polyprotein 1ab(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
Michigan State University

LigandPNGBDBM512424(acs.jmedchem.1c00409_ST.21)
Show SMILES CC(C)C[C@H](NC(=O)c1cc2c(O)cccc2[nH]1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C29H31N5O5S/c1-15(2)12-21(33-28(39)22-14-17-18(31-22)7-5-8-23(17)35)27(38)32-20(13-16-10-11-30-26(16)37)25(36)29-34-19-6-3-4-9-24(19)40-29/h3-9,14-16,20-21,31,35H,10-13H2,1-2H3,(H,30,37)(H,32,38)(H,33,39)/t16-,20-,21-/m0/s1
Affinity DataKi:  26nMAssay Description:This is a review article. Please point to the original journal.More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
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TargetReplicase polyprotein 1ab(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
Michigan State University

LigandPNGBDBM512425(acs.jmedchem.1c00409_ST.22)
Show SMILES CC(C)C[C@H](NC(=O)c1cc2cc(Cl)ccc2[nH]1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C29H30ClN5O4S/c1-15(2)11-22(34-28(39)23-14-17-12-18(30)7-8-19(17)32-23)27(38)33-21(13-16-9-10-31-26(16)37)25(36)29-35-20-5-3-4-6-24(20)40-29/h3-8,12,14-16,21-22,32H,9-11,13H2,1-2H3,(H,31,37)(H,33,38)(H,34,39)/t16-,21-,22-/m0/s1
Affinity DataKi:  28nMAssay Description:This is a review article. Please point to the original journal.More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
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TargetReplicase polyprotein 1ab(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
Michigan State University

LigandPNGBDBM11234((2S)-N-(2-chloro-4-nitrophenyl)-2-{[4-(dimethylami...)
Show SMILES CN(C)c1ccc(cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(cc1Cl)[N+]([O-])=O
Show InChI InChI=1S/C24H23ClN4O4/c1-28(2)18-10-8-17(9-11-18)23(30)27-22(14-16-6-4-3-5-7-16)24(31)26-21-13-12-19(29(32)33)15-20(21)25/h3-13,15,22H,14H2,1-2H3,(H,26,31)(H,27,30)/t22-/m0/s1
Affinity DataKi:  30nM ΔG°:  -10.3kcal/mole IC50: 60nMpH: 7.0 T: 2°CAssay Description:The effects of compound on enzyme activity were measured by using a fluorogenic peptide cleavage assay. Enhanced fluorescence caused by cleavage of t...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetReplicase polyprotein 1ab(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
Michigan State University

LigandPNGBDBM11234((2S)-N-(2-chloro-4-nitrophenyl)-2-{[4-(dimethylami...)
Show SMILES CN(C)c1ccc(cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(cc1Cl)[N+]([O-])=O
Show InChI InChI=1S/C24H23ClN4O4/c1-28(2)18-10-8-17(9-11-18)23(30)27-22(14-16-6-4-3-5-7-16)24(31)26-21-13-12-19(29(32)33)15-20(21)25/h3-13,15,22H,14H2,1-2H3,(H,26,31)(H,27,30)/t22-/m0/s1
Affinity DataKi:  30nMAssay Description:This is a review article. Please point to the original journal.More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
In DepthDetails PubMed
TargetReplicase polyprotein 1ab(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
Michigan State University

LigandPNGBDBM512429(acs.jmedchem.1c00409_ST.24)
Show SMILES CC(C)COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C33H39N5O5S/c1-18(2)14-25(37-32(42)26-16-21-22(35-26)9-7-10-27(21)43-17-19(3)4)31(41)36-24(15-20-12-13-34-30(20)40)29(39)33-38-23-8-5-6-11-28(23)44-33/h5-11,16,18-20,24-25,35H,12-15,17H2,1-4H3,(H,34,40)(H,36,41)(H,37,42)/t20-,24-,25-/m0/s1
Affinity DataKi:  30nMAssay Description:This is a review article. Please point to the original journal.More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
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TargetReplicase polyprotein 1ab(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
Michigan State University

LigandPNGBDBM92520(TG-0204998)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CNC(=O)C(C)(C)C)NC(=O)OCc1ccccc1)C(=O)NC(C[C@@H]1CCNC1=O)=CCC(C)=O
Show InChI InChI=1S/C32H47N5O7/c1-20(2)16-25(28(40)35-24(13-12-21(3)38)17-23-14-15-33-27(23)39)36-29(41)26(18-34-30(42)32(4,5)6)37-31(43)44-19-22-10-8-7-9-11-22/h7-11,13,20,23,25-26H,12,14-19H2,1-6H3,(H,33,39)(H,34,42)(H,35,40)(H,36,41)(H,37,43)/t23-,25-,26-/m0/s1
Affinity DataKi:  38nM ΔG°:  -10.1kcal/molepH: 6.5 T: 2°CAssay Description:Peptidomimetic inhibitors against CVB3 3Cpro and SARS-CoV 3CLpro. The inhibition constant of SARS 3CLpro was analyzed with reverse-phase HPLC using a...More data for this Ligand-Target Pair
TargetReplicase polyprotein 1ab(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
Michigan State University

LigandPNGBDBM512436(acs.jmedchem.1c00409_ST.29)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CNC(=O)C(C)(C)C)NC(=O)OCc1ccccc1)C(=O)N[C@H](CCC(C)=O)C[C@@H]1CCNC1=O
Show InChI InChI=1S/C32H49N5O7/c1-20(2)16-25(28(40)35-24(13-12-21(3)38)17-23-14-15-33-27(23)39)36-29(41)26(18-34-30(42)32(4,5)6)37-31(43)44-19-22-10-8-7-9-11-22/h7-11,20,23-26H,12-19H2,1-6H3,(H,33,39)(H,34,42)(H,35,40)(H,36,41)(H,37,43)/t23-,24+,25-,26-/m0/s1
Affinity DataKi:  38nMAssay Description:This is a review article. Please point to the original journal.More data for this Ligand-Target Pair
Ligand InfoPC cidPC sidPDB
TargetReplicase polyprotein 1ab(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
Michigan State University

LigandPNGBDBM496899(TG-0204998 | cmdc.202100576, 5f)
Show SMILES COC(=O)\C=C\[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)NC(=O)C(C)(C)C
Show InChI InChI=1S/C33H49N5O8/c1-20(2)17-25(29(41)36-24(13-14-26(39)45-7)18-23-15-16-34-28(23)40)37-30(42)27(21(3)35-31(43)33(4,5)6)38-32(44)46-19-22-11-9-8-10-12-22/h8-14,20-21,23-25,27H,15-19H2,1-7H3,(H,34,40)(H,35,43)(H,36,41)(H,37,42)(H,38,44)/b14-13+/t21?,23-,24+,25-,27-/m0/s1
Affinity DataKi:  38nMAssay Description:Please point to the patents.More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
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TargetReplicase polyprotein 1ab(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
Michigan State University

LigandPNGBDBM429360(acs.jmedchem.1c00409_ST.31 | cmdc.202100576, 4a | ...)
Show SMILES OB(O)c1cc(cc(c1)[N+]([O-])=O)C(=O)Nc1ccc(NC(=O)c2cc(cc(c2)[N+]([O-])=O)B(O)O)cc1
Show InChI InChI=1S/C20H16B2N4O10/c27-19(11-5-13(21(29)30)9-17(7-11)25(33)34)23-15-1-2-16(4-3-15)24-20(28)12-6-14(22(31)32)10-18(8-12)26(35)36/h1-10,29-32H,(H,23,27)(H,24,28)
Affinity DataKi:  40nMAssay Description:This is a review article.More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetReplicase polyprotein 1ab(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
Michigan State University

LigandPNGBDBM429360(acs.jmedchem.1c00409_ST.31 | cmdc.202100576, 4a | ...)
Show SMILES OB(O)c1cc(cc(c1)[N+]([O-])=O)C(=O)Nc1ccc(NC(=O)c2cc(cc(c2)[N+]([O-])=O)B(O)O)cc1
Show InChI InChI=1S/C20H16B2N4O10/c27-19(11-5-13(21(29)30)9-17(7-11)25(33)34)23-15-1-2-16(4-3-15)24-20(28)12-6-14(22(31)32)10-18(8-12)26(35)36/h1-10,29-32H,(H,23,27)(H,24,28)
Affinity DataKi:  40nMAssay Description:This is a review article. Please point to the original journal.More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
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