Compile Data Set for Download or QSAR
Found 1708 Enz. Inhib. hit(s) with Target = 'Protease'
TargetProtease(Human immunodeficiency virus 1 (HIV-1))
Sanford-Burnham Medical Research Institute

Curated by ChEMBL
LigandPNGBDBM8125((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1
Affinity DataKi:  0.000200nMAssay Description:Inhibition of wild type HIV1 protease by FRET assayMore data for this Ligand-Target Pair
TargetProtease(Human immunodeficiency virus 1 (HIV-1))
Sanford-Burnham Medical Research Institute

Curated by ChEMBL
LigandPNGBDBM50485746(CHEMBL2165886)
Show SMILES CCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCCNC(=O)C(Cl)Cl)S(=O)(=O)c1ccc2ncsc2c1
Show InChI InChI=1S/C27H34Cl2N4O6S2/c1-2-3-7-13-33(41(37,38)20-10-11-21-24(16-20)40-18-31-21)17-23(34)22(15-19-8-5-4-6-9-19)32-27(36)39-14-12-30-26(35)25(28)29/h4-6,8-11,16,18,22-23,25,34H,2-3,7,12-15,17H2,1H3,(H,30,35)(H,32,36)/t22-,23+/m0/s1
Affinity DataKi:  0.00100nMAssay Description:Inhibition of wild type HIV1 protease by FRET assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetProtease(Human immunodeficiency virus 1 (HIV-1))
Sanford-Burnham Medical Research Institute

Curated by ChEMBL
LigandPNGBDBM50469417(CHEMBL4293023)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1C[C@@H]2NC(=O)O[C@@H]2C1
Show InChI InChI=1S/C28H37N3O8S/c1-18(2)16-31(40(35,36)22-11-9-20(37-3)10-12-22)17-25(32)23(13-19-7-5-4-6-8-19)29-27(33)38-21-14-24-26(15-21)39-28(34)30-24/h4-12,18,21,23-26,32H,13-17H2,1-3H3,(H,29,33)(H,30,34)/t21-,23+,24+,25-,26-/m1/s1
Affinity DataKi:  0.00120nMAssay Description:Inhibition of HIV1 wild type NL4-3 protease expressed in Escherichia coli Rosetta (DE3) pLysS using Abz-Thr-Ile-Nle-Phe-(pNO2)-Gln-Arg-NH2 as substra...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sidPDB
TargetProtease(Human immunodeficiency virus 1 (HIV-1))
Sanford-Burnham Medical Research Institute

Curated by ChEMBL
LigandPNGBDBM50498523(CHEMBL3605643)
Show SMILES CN[C@H]1CO[C@@H]2OC[C@H](OC(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(OC)cc3)[C@H]12
Show InChI InChI=1S/C29H41N3O8S/c1-19(2)15-32(41(35,36)22-12-10-21(37-4)11-13-22)16-25(33)23(14-20-8-6-5-7-9-20)31-29(34)40-26-18-39-28-27(26)24(30-3)17-38-28/h5-13,19,23-28,30,33H,14-18H2,1-4H3,(H,31,34)/t23-,24-,25+,26-,27-,28+/m0/s1
Affinity DataKi:  0.00150nMAssay Description:Inhibition of HIV1 proteaseMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sidPDB
TargetProtease(Human immunodeficiency virus 1 (HIV-1))
Sanford-Burnham Medical Research Institute

Curated by ChEMBL
LigandPNGBDBM50528152(CHEMBL4532946)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(F)cc1)NC(=O)OC1C[C@@H]2CO[C@@H]3OC1C[C@H]23)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1
Show InChI InChI=1S/C33H41FN4O7S2/c1-18(2)15-38(47(41,42)23-9-10-25-30(13-23)46-32(36-25)35-22-7-8-22)16-27(39)26(11-19-3-5-21(34)6-4-19)37-33(40)45-28-12-20-17-43-31-24(20)14-29(28)44-31/h3-6,9-10,13,18,20,22,24,26-29,31,39H,7-8,11-12,14-17H2,1-2H3,(H,35,36)(H,37,40)/t20-,24-,26+,27-,28?,29?,31-/m1/s1
Affinity DataKi:  0.00200nMAssay Description:Inhibition of HIV-1 proteaseMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetProtease(Human immunodeficiency virus 1 (HIV-1))
Sanford-Burnham Medical Research Institute

Curated by ChEMBL
LigandPNGBDBM50457611(CHEMBL4214453)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)O[C@@H]1C[C@@H]2CO[C@@H]3OCC[C@H]1[C@H]23)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1
Show InChI InChI=1S/C34H42F2N4O7S2/c1-18(2)15-40(49(43,44)24-5-6-26-30(14-24)48-33(38-26)37-23-3-4-23)16-28(41)27(11-19-9-21(35)13-22(36)10-19)39-34(42)47-29-12-20-17-46-32-31(20)25(29)7-8-45-32/h5-6,9-10,13-14,18,20,23,25,27-29,31-32,41H,3-4,7-8,11-12,15-17H2,1-2H3,(H,37,38)(H,39,42)/t20-,25-,27+,28-,29-,31+,32+/m1/s1
Affinity DataKi:  0.00200nMAssay Description:Inhibition of wild type HIV-1 NL4-3 protease expressed in Escherichia coli Rosetta (DE3)pLysS using Ac-Thr-Ile-Nle-Nle-Gln-Arg-NH2 as substrate by fl...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sidPDB
TargetProtease(Human immunodeficiency virus 1 (HIV-1))
Sanford-Burnham Medical Research Institute

Curated by ChEMBL
LigandPNGBDBM50528147(CHEMBL4514504)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC1C[C@@H]2CO[C@@H]3OC1C[C@H]23)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1
Show InChI InChI=1S/C33H42N4O7S2/c1-19(2)16-37(46(40,41)23-10-11-25-30(14-23)45-32(35-25)34-22-8-9-22)17-27(38)26(12-20-6-4-3-5-7-20)36-33(39)44-28-13-21-18-42-31-24(21)15-29(28)43-31/h3-7,10-11,14,19,21-22,24,26-29,31,38H,8-9,12-13,15-18H2,1-2H3,(H,34,35)(H,36,39)/t21-,24-,26+,27-,28?,29?,31-/m1/s1
Affinity DataKi:  0.00200nMAssay Description:Inhibition of HIV-1 proteaseMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetProtease(Human immunodeficiency virus 1 (HIV-1))
Sanford-Burnham Medical Research Institute

Curated by ChEMBL
LigandPNGBDBM50480930(CHEMBL584130 | KNI-814)
Show SMILES Cc1cccc(C)c1CNC(=O)[C@H]1N(CSC1(C)C)C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1C
Show InChI InChI=1S/C33H39N3O5S/c1-20-11-9-12-21(2)25(20)18-34-31(40)29-33(4,5)42-19-36(29)32(41)28(38)26(17-23-13-7-6-8-14-23)35-30(39)24-15-10-16-27(37)22(24)3/h6-16,26,28-29,37-38H,17-19H2,1-5H3,(H,34,40)(H,35,39)/t26-,28-,29+/m0/s1
Affinity DataKi:  0.00240nMAssay Description:Inhibition of HIV1 recombinant protease after 15 mins by fluorescence assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetProtease(Human immunodeficiency virus 1 (HIV-1))
Sanford-Burnham Medical Research Institute

Curated by ChEMBL
LigandPNGBDBM50483336(CHEMBL1651153 | GRL-0476)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCO[C@H]2OCC[C@@H]12
Show InChI InChI=1S/C29H40N2O8S/c1-20(2)18-31(40(34,35)23-11-9-22(36-3)10-12-23)19-26(32)25(17-21-7-5-4-6-8-21)30-29(33)39-27-14-16-38-28-24(27)13-15-37-28/h4-12,20,24-28,32H,13-19H2,1-3H3,(H,30,33)/t24-,25-,26+,27-,28+/m0/s1
Affinity DataKi:  0.00270nMAssay Description:Inhibition of HIV1 proteaseMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sidPDB
TargetProtease(Human immunodeficiency virus 1 (HIV-1))
Sanford-Burnham Medical Research Institute

Curated by ChEMBL
LigandPNGBDBM50485744(CHEMBL2165917)
Show SMILES CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCCN1CCOC1=O)S(=O)(=O)c1ccc(OC)cc1
Show InChI InChI=1S/C28H39N3O8S/c1-4-21(2)19-31(40(35,36)24-12-10-23(37-3)11-13-24)20-26(32)25(18-22-8-6-5-7-9-22)29-27(33)38-16-14-30-15-17-39-28(30)34/h5-13,21,25-26,32H,4,14-20H2,1-3H3,(H,29,33)/t21-,25-,26+/m0/s1
Affinity DataKi:  0.00300nMAssay Description:Inhibition of wild type HIV1 protease by FRET assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetProtease(Human immunodeficiency virus 1 (HIV-1))
Sanford-Burnham Medical Research Institute

Curated by ChEMBL
LigandPNGBDBM50483092(CHEMBL1276087)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1cccc(c1)S(C)(=O)=O)S(=O)(=O)c1ccc2ncsc2c1
Show InChI InChI=1S/C32H36N4O8S3/c1-21(2)17-35(47(42,43)25-12-13-26-30(16-25)45-20-33-26)18-28(37)27(14-22-8-5-4-6-9-22)34-31(38)29-19-36(32(39)44-29)23-10-7-11-24(15-23)46(3,40)41/h4-13,15-16,20-21,27-29,37H,14,17-19H2,1-3H3,(H,34,38)/t27-,28+,29-/m0/s1
Affinity DataKi:  0.00300nMAssay Description:Inhibition of wild type HIV1 protease by FRETMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetProtease(Human immunodeficiency virus 1 (HIV-1))
Sanford-Burnham Medical Research Institute

Curated by ChEMBL
LigandPNGBDBM50485764(CHEMBL2165912)
Show SMILES CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCCNC(=O)C(Cl)Cl)S(=O)(=O)c1ccc(OC)cc1
Show InChI InChI=1S/C27H37Cl2N3O7S/c1-4-19(2)17-32(40(36,37)22-12-10-21(38-3)11-13-22)18-24(33)23(16-20-8-6-5-7-9-20)31-27(35)39-15-14-30-26(34)25(28)29/h5-13,19,23-25,33H,4,14-18H2,1-3H3,(H,30,34)(H,31,35)/t19-,23-,24+/m0/s1
Affinity DataKi:  0.00300nMAssay Description:Inhibition of wild type HIV1 protease by FRET assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sidPDB
TargetProtease(Human immunodeficiency virus 1 (HIV-1))
Sanford-Burnham Medical Research Institute

Curated by ChEMBL
LigandPNGBDBM50485740(CHEMBL2165903)
Show SMILES CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC[C@@H]1CCC(=O)N1)S(=O)(=O)c1ccc2ncsc2c1
Show InChI InChI=1S/C28H36N4O6S2/c1-3-19(2)15-32(40(36,37)22-10-11-23-26(14-22)39-18-29-23)16-25(33)24(13-20-7-5-4-6-8-20)31-28(35)38-17-21-9-12-27(34)30-21/h4-8,10-11,14,18-19,21,24-25,33H,3,9,12-13,15-17H2,1-2H3,(H,30,34)(H,31,35)/t19-,21-,24-,25+/m0/s1
Affinity DataKi:  0.00300nMAssay Description:Inhibition of wild type HIV1 protease by FRET assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sidPDB
TargetProtease(Human immunodeficiency virus 1 (HIV-1))
Sanford-Burnham Medical Research Institute

Curated by ChEMBL
LigandPNGBDBM50498524(CHEMBL3605638)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OC[C@H](N=[N+]=[N-])[C@@H]12
Show InChI InChI=1S/C28H37N5O8S/c1-18(2)14-33(42(36,37)21-11-9-20(38-3)10-12-21)15-24(34)22(13-19-7-5-4-6-8-19)30-28(35)41-25-17-40-27-26(25)23(16-39-27)31-32-29/h4-12,18,22-27,34H,13-17H2,1-3H3,(H,30,35)/t22-,23-,24+,25-,26-,27+/m0/s1
Affinity DataKi:  0.00390nMAssay Description:Inhibition of HIV1 proteaseMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetProtease(Human immunodeficiency virus 1 (HIV-1))
Sanford-Burnham Medical Research Institute

Curated by ChEMBL
LigandPNGBDBM50485747(CHEMBL2165900)
Show SMILES CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCCN1CCNC1=O)S(=O)(=O)c1ccc2ncsc2c1
Show InChI InChI=1S/C28H37N5O6S2/c1-3-20(2)17-33(41(37,38)22-9-10-23-26(16-22)40-19-30-23)18-25(34)24(15-21-7-5-4-6-8-21)31-28(36)39-14-13-32-12-11-29-27(32)35/h4-10,16,19-20,24-25,34H,3,11-15,17-18H2,1-2H3,(H,29,35)(H,31,36)/t20-,24-,25+/m0/s1
Affinity DataKi:  0.00500nMAssay Description:Inhibition of wild type HIV1 protease by FRET assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetProtease(Human immunodeficiency virus 1 (HIV-1))
Sanford-Burnham Medical Research Institute

Curated by ChEMBL
LigandPNGBDBM50180655(A-157378-0 | A-157378.0 | ABT-378 | CHEBI:31781 | ...)
Show SMILES CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)COc1c(C)cccc1C)Cc1ccccc1
Show InChI InChI=1S/C37H48N4O5/c1-25(2)34(41-20-12-19-38-37(41)45)36(44)39-30(21-28-15-7-5-8-16-28)23-32(42)31(22-29-17-9-6-10-18-29)40-33(43)24-46-35-26(3)13-11-14-27(35)4/h5-11,13-18,25,30-32,34,42H,12,19-24H2,1-4H3,(H,38,45)(H,39,44)(H,40,43)/t30-,31-,32-,34-/m0/s1
Affinity DataKi:  0.00500nMAssay Description:Inhibition of wild type HIV1 protease by FRETMore data for this Ligand-Target Pair
TargetProtease(Human immunodeficiency virus 1 (HIV-1))
Sanford-Burnham Medical Research Institute

Curated by ChEMBL
LigandPNGBDBM50485760(CHEMBL2165901)
Show SMILES CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCCN1CCOC1=O)S(=O)(=O)c1ccc2ncsc2c1
Show InChI InChI=1S/C28H36N4O7S2/c1-3-20(2)17-32(41(36,37)22-9-10-23-26(16-22)40-19-29-23)18-25(33)24(15-21-7-5-4-6-8-21)30-27(34)38-13-11-31-12-14-39-28(31)35/h4-10,16,19-20,24-25,33H,3,11-15,17-18H2,1-2H3,(H,30,34)/t20-,24-,25+/m0/s1
Affinity DataKi:  0.00500nMAssay Description:Inhibition of wild type HIV1 protease by FRET assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetProtease(Human immunodeficiency virus 1 (HIV-1))
Sanford-Burnham Medical Research Institute

Curated by ChEMBL
LigandPNGBDBM50484190(CHEMBL1817686)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1C[C@H]2OC[C@H](O)[C@H]2C1
Show InChI InChI=1S/C29H40N2O8S/c1-19(2)16-31(40(35,36)23-11-9-21(37-3)10-12-23)17-26(32)25(13-20-7-5-4-6-8-20)30-29(34)39-22-14-24-27(33)18-38-28(24)15-22/h4-12,19,22,24-28,32-33H,13-18H2,1-3H3,(H,30,34)/t22-,24-,25+,26-,27+,28-/m1/s1
Affinity DataKi:  0.00500nMAssay Description:Inhibition of Human immunodeficiency virus 1 protease assessed as release of fluorescent N-terminal tripeptide using fluorogenic substrate by continu...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sidPDB
TargetProtease(Human immunodeficiency virus 1 (HIV-1))
Sanford-Burnham Medical Research Institute

Curated by ChEMBL
LigandPNGBDBM112661((3R,3aS,6aR)-Hexahydrofuro[2,3-b]furan-3-yl ((2S,3...)
Show SMILES CCC(CC)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(CO)cc1
Show InChI InChI=1S/C30H42N2O8S/c1-3-21(4-2)17-32(41(36,37)24-12-10-23(19-33)11-13-24)18-27(34)26(16-22-8-6-5-7-9-22)31-30(35)40-28-20-39-29-25(28)14-15-38-29/h5-13,21,25-29,33-34H,3-4,14-20H2,1-2H3,(H,31,35)/t25-,26-,27+,28-,29+/m0/s1
Affinity DataKi:  0.00500nMAssay Description:Inhibition of HIV1 NL4-3 protease I84V mutant expressed in Escherichia coli TAP-106 cells using EDANS/DABCYL-labelled 10-amino acid containing natura...More data for this Ligand-Target Pair
TargetProtease(Human immunodeficiency virus 1 (HIV-1))
Sanford-Burnham Medical Research Institute

Curated by ChEMBL
LigandPNGBDBM50483338(CHEMBL1651155)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCC[C@H]2OCC[C@@H]12
Show InChI InChI=1S/C30H42N2O7S/c1-21(2)19-32(40(35,36)24-14-12-23(37-3)13-15-24)20-27(33)26(18-22-8-5-4-6-9-22)31-30(34)39-29-11-7-10-28-25(29)16-17-38-28/h4-6,8-9,12-15,21,25-29,33H,7,10-11,16-20H2,1-3H3,(H,31,34)/t25-,26+,27-,28-,29+/m1/s1
Affinity DataKi:  0.00500nMAssay Description:Inhibition of HIV1 proteaseMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetProtease(Human immunodeficiency virus 1 (HIV-1))
Sanford-Burnham Medical Research Institute

Curated by ChEMBL
LigandPNGBDBM50180655(A-157378-0 | A-157378.0 | ABT-378 | CHEBI:31781 | ...)
Show SMILES CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)COc1c(C)cccc1C)Cc1ccccc1
Show InChI InChI=1S/C37H48N4O5/c1-25(2)34(41-20-12-19-38-37(41)45)36(44)39-30(21-28-15-7-5-8-16-28)23-32(42)31(22-29-17-9-6-10-18-29)40-33(43)24-46-35-26(3)13-11-14-27(35)4/h5-11,13-18,25,30-32,34,42H,12,19-24H2,1-4H3,(H,38,45)(H,39,44)(H,40,43)/t30-,31-,32-,34-/m0/s1
Affinity DataKi:  0.00500nMAssay Description:Binding affinity to wild type HIV1 proteaseMore data for this Ligand-Target Pair
TargetProtease(Human immunodeficiency virus 1 (HIV-1))
Sanford-Burnham Medical Research Institute

Curated by ChEMBL
LigandPNGBDBM50457604(CHEMBL4213229)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1C[C@H]2CO[C@H]3OC[C@@H]1[C@@H]23
Show InChI InChI=1S/C30H40N2O8S/c1-19(2)15-32(41(35,36)23-11-9-22(37-3)10-12-23)16-26(33)25(13-20-7-5-4-6-8-20)31-30(34)40-27-14-21-17-38-29-28(21)24(27)18-39-29/h4-12,19,21,24-29,33H,13-18H2,1-3H3,(H,31,34)/t21-,24-,25-,26+,27-,28+,29-/m0/s1
Affinity DataKi:  0.00500nMAssay Description:Inhibition of wild type HIV-1 NL4-3 protease expressed in Escherichia coli Rosetta (DE3)pLysS using Ac-Thr-Ile-Nle-Nle-Gln-Arg-NH2 as substrate by fl...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetProtease(Human immunodeficiency virus 1 (HIV-1))
Sanford-Burnham Medical Research Institute

Curated by ChEMBL
LigandPNGBDBM50481584(CHEMBL589988 | GRL-0355)
Show SMILES Cc1ccccc1CNC(=O)[C@H]1N(CSC1(C)C)C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12
Show InChI InChI=1S/C31H39N3O7S/c1-19-9-7-8-12-21(19)16-32-27(36)26-31(2,3)42-18-34(26)28(37)25(35)23(15-20-10-5-4-6-11-20)33-30(38)41-24-17-40-29-22(24)13-14-39-29/h4-12,22-26,29,35H,13-18H2,1-3H3,(H,32,36)(H,33,38)/t22-,23-,24-,25-,26+,29+/m0/s1
Affinity DataKi:  0.00520nMAssay Description:Inhibition of HIV1 proteaseMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetProtease(Human immunodeficiency virus 1 (HIV-1))
Sanford-Burnham Medical Research Institute

Curated by ChEMBL
LigandPNGBDBM8125((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1
Affinity DataKi:  0.00530nMAssay Description:Inhibition of wild-type HIV1 BH10 protease expressed in Escherichia coli by spectrophotometric assayMore data for this Ligand-Target Pair
TargetProtease(Human immunodeficiency virus 1 (HIV-1))
Sanford-Burnham Medical Research Institute

Curated by ChEMBL
LigandPNGBDBM50483116(CHEMBL1276096)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1cccc(NC(C)=O)c1)S(=O)(=O)c1ccc2ncsc2c1
Show InChI InChI=1S/C33H37N5O7S2/c1-21(2)17-37(47(43,44)26-12-13-27-31(16-26)46-20-34-27)18-29(40)28(14-23-8-5-4-6-9-23)36-32(41)30-19-38(33(42)45-30)25-11-7-10-24(15-25)35-22(3)39/h4-13,15-16,20-21,28-30,40H,14,17-19H2,1-3H3,(H,35,39)(H,36,41)/t28-,29+,30-/m0/s1
Affinity DataKi:  0.00600nMAssay Description:Inhibition of wild type HIV1 protease by FRETMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetProtease(Human immunodeficiency virus 1 (HIV-1))
Sanford-Burnham Medical Research Institute

Curated by ChEMBL
LigandPNGBDBM50528144(CHEMBL4435411)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC1C[C@@H]2CO[C@@H]3OC1C[C@H]23)S(=O)(=O)c1ccc2nc(NC(C)C)oc2c1
Show InChI InChI=1S/C33H44N4O8S/c1-19(2)16-37(46(40,41)23-10-11-25-28(14-23)44-32(35-25)34-20(3)4)17-27(38)26(12-21-8-6-5-7-9-21)36-33(39)45-29-13-22-18-42-31-24(22)15-30(29)43-31/h5-11,14,19-20,22,24,26-27,29-31,38H,12-13,15-18H2,1-4H3,(H,34,35)(H,36,39)/t22-,24-,26+,27-,29?,30?,31-/m1/s1
Affinity DataKi:  0.00600nMAssay Description:Inhibition of HIV-1 proteaseMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetProtease(Human immunodeficiency virus 1 (HIV-1))
Sanford-Burnham Medical Research Institute

Curated by ChEMBL
LigandPNGBDBM50484193(CHEMBL1819294)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1C[C@H]2OC[C@H](O)[C@H]2C1)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C28H39N3O7S/c1-18(2)15-31(39(35,36)22-10-8-20(29)9-11-22)16-25(32)24(12-19-6-4-3-5-7-19)30-28(34)38-21-13-23-26(33)17-37-27(23)14-21/h3-11,18,21,23-27,32-33H,12-17,29H2,1-2H3,(H,30,34)/t21-,23-,24+,25-,26+,27-/m1/s1
Affinity DataKi:  0.00600nMAssay Description:Inhibition of Human immunodeficiency virus 1 protease assessed as release of fluorescent N-terminal tripeptide using fluorogenic substrate by continu...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetProtease(Human immunodeficiency virus 1 (HIV-1))
Sanford-Burnham Medical Research Institute

Curated by ChEMBL
LigandPNGBDBM50484191(CHEMBL1819295)
Show SMILES CO[C@H]1CO[C@@H]2C[C@@H](C[C@H]12)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1
Show InChI InChI=1S/C30H42N2O8S/c1-20(2)17-32(41(35,36)24-12-10-22(37-3)11-13-24)18-27(33)26(14-21-8-6-5-7-9-21)31-30(34)40-23-15-25-28(16-23)39-19-29(25)38-4/h5-13,20,23,25-29,33H,14-19H2,1-4H3,(H,31,34)/t23-,25+,26+,27-,28-,29+/m1/s1
Affinity DataKi:  0.00600nMAssay Description:Inhibition of Human immunodeficiency virus 1 protease assessed as release of fluorescent N-terminal tripeptide using fluorogenic substrate by continu...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetProtease(Human immunodeficiency virus 1 (HIV-1))
Sanford-Burnham Medical Research Institute

Curated by ChEMBL
LigandPNGBDBM50498534(CHEMBL3605635)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OC[C@H](NC(C)C)[C@@H]12
Show InChI InChI=1S/C31H45N3O8S/c1-20(2)16-34(43(37,38)24-13-11-23(39-5)12-14-24)17-27(35)25(15-22-9-7-6-8-10-22)33-31(36)42-28-19-41-30-29(28)26(18-40-30)32-21(3)4/h6-14,20-21,25-30,32,35H,15-19H2,1-5H3,(H,33,36)/t25-,26-,27+,28-,29-,30+/m0/s1
Affinity DataKi:  0.00630nMAssay Description:Inhibition of HIV1 proteaseMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetProtease(Human immunodeficiency virus 1 (HIV-1))
Sanford-Burnham Medical Research Institute

Curated by ChEMBL
LigandPNGBDBM50215393(141 W94 | 141W94 | AMPRENAVIR | Agenerase | Ampren...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)/t21-,23-,24+/m0/s1
Affinity DataKi:  0.00700nMAssay Description:Inhibition of wild type HIV1 protease by FRET assayMore data for this Ligand-Target Pair
TargetProtease(Human immunodeficiency virus 1 (HIV-1))
Sanford-Burnham Medical Research Institute

Curated by ChEMBL
LigandPNGBDBM50528145(CHEMBL4586218)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)O[C@H]1C[C@H]2CO[C@H]3OC1C[C@@H]23)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1
Show InChI InChI=1S/C33H40F2N4O7S2/c1-17(2)14-39(48(42,43)23-5-6-25-30(12-23)47-32(37-25)36-22-3-4-22)15-27(40)26(9-18-7-20(34)11-21(35)8-18)38-33(41)46-28-10-19-16-44-31-24(19)13-29(28)45-31/h5-8,11-12,17,19,22,24,26-29,31,40H,3-4,9-10,13-16H2,1-2H3,(H,36,37)(H,38,41)/t19-,24-,26-,27+,28-,29?,31-/m0/s1
Affinity DataKi:  0.00700nMAssay Description:Inhibition of HIV-1 proteaseMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetProtease(Human immunodeficiency virus 1 (HIV-1))
Sanford-Burnham Medical Research Institute

Curated by ChEMBL
LigandPNGBDBM50520752(CHEMBL4474261)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc2c(c1)[C@H](CCS2(=O)=O)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C36H47N3O9S2/c1-24(2)22-39(50(45,46)28-15-13-27(47-6)14-16-28)23-32(40)31(20-25-10-8-7-9-11-25)37-34(41)26-12-17-33-29(21-26)30(18-19-49(33,43)44)38-35(42)48-36(3,4)5/h7-17,21,24,30-32,40H,18-20,22-23H2,1-6H3,(H,37,41)(H,38,42)/t30-,31-,32+/m0/s1
Affinity DataKi:  0.00800nMAssay Description:Inhibition of HIV1 protease using fluorogenic substrate by continuous fluorometric assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetProtease(Human immunodeficiency virus 1 (HIV-1))
Sanford-Burnham Medical Research Institute

Curated by ChEMBL
LigandPNGBDBM50528150(CHEMBL4449179)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1cccc(F)c1)NC(=O)OC1C[C@@H]2CO[C@@H]3OC1C[C@H]23)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1
Show InChI InChI=1S/C33H41FN4O7S2/c1-18(2)15-38(47(41,42)23-8-9-25-30(13-23)46-32(36-25)35-22-6-7-22)16-27(39)26(11-19-4-3-5-21(34)10-19)37-33(40)45-28-12-20-17-43-31-24(20)14-29(28)44-31/h3-5,8-10,13,18,20,22,24,26-29,31,39H,6-7,11-12,14-17H2,1-2H3,(H,35,36)(H,37,40)/t20-,24-,26+,27-,28?,29?,31-/m1/s1
Affinity DataKi:  0.00800nMAssay Description:Inhibition of HIV-1 proteaseMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetProtease(Human immunodeficiency virus 1 (HIV-1))
Sanford-Burnham Medical Research Institute

Curated by ChEMBL
LigandPNGBDBM50528154(CHEMBL4545005)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC1C[C@@H]2CO[C@@H]3OC1C[C@H]23
Show InChI InChI=1S/C30H40N2O8S/c1-19(2)16-32(41(35,36)23-11-9-22(37-3)10-12-23)17-26(33)25(13-20-7-5-4-6-8-20)31-30(34)40-27-14-21-18-38-29-24(21)15-28(27)39-29/h4-12,19,21,24-29,33H,13-18H2,1-3H3,(H,31,34)/t21-,24-,25+,26-,27?,28?,29-/m1/s1
Affinity DataKi:  0.00800nMAssay Description:Inhibition of HIV-1 proteaseMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetProtease(Human immunodeficiency virus 1 (HIV-1))
Sanford-Burnham Medical Research Institute

Curated by ChEMBL
LigandPNGBDBM8125((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1
Affinity DataKi:  0.00800nMAssay Description:Inhibition of wild type HIV1 protease by FRETMore data for this Ligand-Target Pair
TargetProtease(Human immunodeficiency virus 1 (HIV-1))
Sanford-Burnham Medical Research Institute

Curated by ChEMBL
LigandPNGBDBM50483066(CHEMBL1276093)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1cccc(N)c1)S(=O)(=O)c1ccc2ncsc2c1
Show InChI InChI=1S/C31H35N5O6S2/c1-20(2)16-35(44(40,41)24-11-12-25-29(15-24)43-19-33-25)17-27(37)26(13-21-7-4-3-5-8-21)34-30(38)28-18-36(31(39)42-28)23-10-6-9-22(32)14-23/h3-12,14-15,19-20,26-28,37H,13,16-18,32H2,1-2H3,(H,34,38)/t26-,27+,28-/m0/s1
Affinity DataKi:  0.00800nMAssay Description:Inhibition of wild type HIV1 protease by FRETMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetProtease(Human immunodeficiency virus 1 (HIV-1))
Sanford-Burnham Medical Research Institute

Curated by ChEMBL
LigandPNGBDBM50457612(CHEMBL4218164)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1C[C@@H]2CO[C@@H]3OCC[C@H]1[C@H]23
Show InChI InChI=1S/C31H42N2O8S/c1-20(2)17-33(42(36,37)24-11-9-23(38-3)10-12-24)18-27(34)26(15-21-7-5-4-6-8-21)32-31(35)41-28-16-22-19-40-30-29(22)25(28)13-14-39-30/h4-12,20,22,25-30,34H,13-19H2,1-3H3,(H,32,35)/t22-,25-,26+,27-,28-,29+,30+/m1/s1
Affinity DataKi:  0.00800nMAssay Description:Inhibition of wild type HIV-1 NL4-3 protease expressed in Escherichia coli Rosetta (DE3)pLysS using Ac-Thr-Ile-Nle-Nle-Gln-Arg-NH2 as substrate by fl...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetProtease(Human immunodeficiency virus 1 (HIV-1))
Sanford-Burnham Medical Research Institute

Curated by ChEMBL
LigandPNGBDBM50485769(CHEMBL2165881)
Show SMILES CCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCCN1CCOC1=O)S(=O)(=O)c1ccc(OC)cc1
Show InChI InChI=1S/C28H39N3O8S/c1-3-4-8-15-31(40(35,36)24-13-11-23(37-2)12-14-24)21-26(32)25(20-22-9-6-5-7-10-22)29-27(33)38-18-16-30-17-19-39-28(30)34/h5-7,9-14,25-26,32H,3-4,8,15-21H2,1-2H3,(H,29,33)/t25-,26+/m0/s1
Affinity DataKi:  0.00800nMAssay Description:Inhibition of wild type HIV1 protease by FRET assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetProtease(Human immunodeficiency virus 1 (HIV-1))
Sanford-Burnham Medical Research Institute

Curated by ChEMBL
LigandPNGBDBM8125((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1
Affinity DataKi:  0.00800nMAssay Description:Binding affinity to wild type HIV1 proteaseMore data for this Ligand-Target Pair
TargetProtease(Human immunodeficiency virus 1 (HIV-1))
Sanford-Burnham Medical Research Institute

Curated by ChEMBL
LigandPNGBDBM50498528(CHEMBL3605644)
Show SMILES CN[C@H]1CO[C@@H]2OC[C@H](OC(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(N)cc3)[C@H]12
Show InChI InChI=1S/C28H40N4O7S/c1-18(2)14-32(40(35,36)21-11-9-20(29)10-12-21)15-24(33)22(13-19-7-5-4-6-8-19)31-28(34)39-25-17-38-27-26(25)23(30-3)16-37-27/h4-12,18,22-27,30,33H,13-17,29H2,1-3H3,(H,31,34)/t22-,23-,24+,25-,26-,27+/m0/s1
Affinity DataKi:  0.00990nMAssay Description:Inhibition of HIV1 proteaseMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sidPDB
TargetProtease(Human immunodeficiency virus 1 (HIV-1))
Sanford-Burnham Medical Research Institute

Curated by ChEMBL
LigandPNGBDBM50483334(CHEMBL1651160)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C28H39N3O7S/c1-19(2)17-31(39(34,35)22-10-8-21(29)9-11-22)18-25(32)24(16-20-6-4-3-5-7-20)30-28(33)38-26-13-15-37-27-23(26)12-14-36-27/h3-11,19,23-27,32H,12-18,29H2,1-2H3,(H,30,33)/t23-,24-,25+,26-,27+/m0/s1
Affinity DataKi:  0.0100nMAssay Description:Inhibition of HIV1 proteaseMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetProtease(Human immunodeficiency virus 1 (HIV-1))
Sanford-Burnham Medical Research Institute

Curated by ChEMBL
LigandPNGBDBM50457608(CHEMBL4211505)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CC2CO[C@H]3OCC[C@@H]1[C@@H]23)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1
Show InChI InChI=1S/C34H44N4O7S2/c1-20(2)17-38(47(41,42)24-10-11-26-30(16-24)46-33(36-26)35-23-8-9-23)18-28(39)27(14-21-6-4-3-5-7-21)37-34(40)45-29-15-22-19-44-32-31(22)25(29)12-13-43-32/h3-7,10-11,16,20,22-23,25,27-29,31-32,39H,8-9,12-15,17-19H2,1-2H3,(H,35,36)(H,37,40)/t22?,25-,27-,28+,29-,31+,32+/m0/s1
Affinity DataKi:  0.0100nMAssay Description:Inhibition of wild type HIV-1 NL4-3 protease expressed in Escherichia coli Rosetta (DE3)pLysS using Ac-Thr-Ile-Nle-Nle-Gln-Arg-NH2 as substrate by fl...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetProtease(Human immunodeficiency virus 1 (HIV-1))
Sanford-Burnham Medical Research Institute

Curated by ChEMBL
LigandPNGBDBM112656((3R,3aS,6aR)-Hexahydrofuro[2,3-b]furan-3-yl ((2S,3...)
Show SMILES CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(CO)cc1
Show InChI InChI=1S/C29H40N2O8S/c1-3-20(2)16-31(40(35,36)23-11-9-22(18-32)10-12-23)17-26(33)25(15-21-7-5-4-6-8-21)30-29(34)39-27-19-38-28-24(27)13-14-37-28/h4-12,20,24-28,32-33H,3,13-19H2,1-2H3,(H,30,34)/t20-,24-,25-,26+,27-,28+/m0/s1
Affinity DataKi:  0.0100nMAssay Description:Inhibition of HIV1 NL4-3 protease I84V mutant expressed in Escherichia coli TAP-106 cells using EDANS/DABCYL-labelled 10-amino acid containing natura...More data for this Ligand-Target Pair
TargetProtease(Human immunodeficiency virus 1 (HIV-1))
Sanford-Burnham Medical Research Institute

Curated by ChEMBL
LigandPNGBDBM50493304(CHEMBL2426453)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCC[C@H]2O[C@@H]3OCC[C@@H]3[C@@H]12
Show InChI InChI=1S/C32H44N2O8S/c1-21(2)19-34(43(37,38)24-14-12-23(39-3)13-15-24)20-27(35)26(18-22-8-5-4-6-9-22)33-32(36)42-29-11-7-10-28-30(29)25-16-17-40-31(25)41-28/h4-6,8-9,12-15,21,25-31,35H,7,10-11,16-20H2,1-3H3,(H,33,36)/t25-,26+,27-,28-,29+,30-,31+/m1/s1
Affinity DataKi:  0.0100nMAssay Description:Inhibition of HIV1 LAI protease by fluorescence assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sidPDB
TargetProtease(Human immunodeficiency virus 1 (HIV-1))
Sanford-Burnham Medical Research Institute

Curated by ChEMBL
LigandPNGBDBM50488757(CHEMBL2296698)
Show SMILES N\C(=N\O)c1cccc(CN2C(CCc3ccc(F)c(F)c3)C(O)C(Cc3ccc(F)c(F)c3)N(Cc3cccc(c3)C(\N)=N/O)C2=O)c1
Show InChI InChI=1S/C35H34F4N6O4/c36-26-10-7-20(15-28(26)38)9-12-30-32(46)31(17-21-8-11-27(37)29(39)16-21)45(19-23-4-2-6-25(14-23)34(41)43-49)35(47)44(30)18-22-3-1-5-24(13-22)33(40)42-48/h1-8,10-11,13-16,30-32,46,48-49H,9,12,17-19H2,(H2,40,42)(H2,41,43)
Affinity DataKi:  0.0100nMAssay Description:Inhibition of Human immunodeficiency virus 1 proteaseMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
In DepthDetails Article
TargetProtease(Human immunodeficiency virus 1 (HIV-1))
Sanford-Burnham Medical Research Institute

Curated by ChEMBL
LigandPNGBDBM50498531(CHEMBL3605642)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OC[C@@H]([C@@H]12)N(C)C(=O)OC(C)(C)C
Show InChI InChI=1S/C34H49N3O10S/c1-22(2)18-37(48(41,42)25-15-13-24(43-7)14-16-25)19-28(38)26(17-23-11-9-8-10-12-23)35-32(39)46-29-21-45-31-30(29)27(20-44-31)36(6)33(40)47-34(3,4)5/h8-16,22,26-31,38H,17-21H2,1-7H3,(H,35,39)/t26-,27-,28+,29-,30-,31+/m0/s1
Affinity DataKi:  0.0120nMAssay Description:Inhibition of HIV1 proteaseMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetProtease(Human immunodeficiency virus 1 (HIV-1))
Sanford-Burnham Medical Research Institute

Curated by ChEMBL
LigandPNGBDBM50457610(CHEMBL4207145)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)O[C@H]1CC2CO[C@H]3OCC[C@@H]1[C@@H]23)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1
Show InChI InChI=1S/C34H42F2N4O7S2/c1-18(2)15-40(49(43,44)24-5-6-26-30(14-24)48-33(38-26)37-23-3-4-23)16-28(41)27(11-19-9-21(35)13-22(36)10-19)39-34(42)47-29-12-20-17-46-32-31(20)25(29)7-8-45-32/h5-6,9-10,13-14,18,20,23,25,27-29,31-32,41H,3-4,7-8,11-12,15-17H2,1-2H3,(H,37,38)(H,39,42)/t20?,25-,27-,28+,29-,31+,32+/m0/s1
Affinity DataKi:  0.0120nMAssay Description:Inhibition of wild type HIV-1 NL4-3 protease expressed in Escherichia coli Rosetta (DE3)pLysS using Ac-Thr-Ile-Nle-Nle-Gln-Arg-NH2 as substrate by fl...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetProtease(Human immunodeficiency virus 1 (HIV-1))
Sanford-Burnham Medical Research Institute

Curated by ChEMBL
LigandPNGBDBM50498326(CHEMBL3581674)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1cccc(c1)-c1ccccc1OC)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12
Show InChI InChI=1S/C35H44N2O9S/c1-23(2)20-37(47(40,41)27-14-12-26(42-3)13-15-27)21-31(38)30(36-35(39)46-33-22-45-34-29(33)16-17-44-34)19-24-8-7-9-25(18-24)28-10-5-6-11-32(28)43-4/h5-15,18,23,29-31,33-34,38H,16-17,19-22H2,1-4H3,(H,36,39)/t29-,30-,31+,33-,34+/m0/s1
Affinity DataKi:  0.0120nMAssay Description:Inhibition of wild type HIV1 proteaseMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetProtease(Human immunodeficiency virus 1 (HIV-1))
Sanford-Burnham Medical Research Institute

Curated by ChEMBL
LigandPNGBDBM50498324(CHEMBL3581666)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1cccc(c1)-c1cc(OC)cc(OC)c1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12
Show InChI InChI=1S/C36H46N2O10S/c1-23(2)20-38(49(41,42)30-11-9-27(43-3)10-12-30)21-33(39)32(37-36(40)48-34-22-47-35-31(34)13-14-46-35)16-24-7-6-8-25(15-24)26-17-28(44-4)19-29(18-26)45-5/h6-12,15,17-19,23,31-35,39H,13-14,16,20-22H2,1-5H3,(H,37,40)/t31-,32-,33+,34-,35+/m0/s1
Affinity DataKi:  0.0140nMAssay Description:Inhibition of wild type HIV1 proteaseMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetProtease(Human immunodeficiency virus 1 (HIV-1))
Sanford-Burnham Medical Research Institute

Curated by ChEMBL
LigandPNGBDBM50498327(CHEMBL3581664)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1cccc(c1)-c1cccc(OC)c1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12
Show InChI InChI=1S/C35H44N2O9S/c1-23(2)20-37(47(40,41)29-13-11-27(42-3)12-14-29)21-32(38)31(36-35(39)46-33-22-45-34-30(33)15-16-44-34)18-24-7-5-8-25(17-24)26-9-6-10-28(19-26)43-4/h5-14,17,19,23,30-34,38H,15-16,18,20-22H2,1-4H3,(H,36,39)/t30-,31-,32+,33-,34+/m0/s1
Affinity DataKi:  0.0140nMAssay Description:Inhibition of wild type HIV1 proteaseMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
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