Compile Data Set for Download or QSAR
Found 4 Enz. Inhib. hit(s) with all data for entry = 50012451
TargetGag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
Merck Research Laboratories

Curated by ChEMBL
LigandPNGBDBM50118961((R)-1-[(3R,5R)-2-Hydroxy-4-((R)-2-hydroxy-indan-1-...)
Show SMILES CC(C)(C)NC(=O)[C@H]1CN(CCN1C[C@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1[C@H](O)Cc2ccccc12)S(=O)(=O)c1cccs1
Show InChI InChI=1S/C34H44N4O6S2/c1-34(2,3)36-33(42)28-22-38(46(43,44)30-14-9-17-45-30)16-15-37(28)21-26(39)19-25(18-23-10-5-4-6-11-23)32(41)35-31-27-13-8-7-12-24(27)20-29(31)40/h4-14,17,25-26,28-29,31,39-40H,15-16,18-22H2,1-3H3,(H,35,41)(H,36,42)/t25-,26-,28-,29-,31?/m1/s1
Affinity DataIC50: 0.100nMAssay Description:Ability to prevent cleavage of acompound by the HIV protease wild-type enzymeMore data for this Ligand-Target Pair
TargetGag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
Merck Research Laboratories

Curated by ChEMBL
LigandPNGBDBM50076986(CHEMBL95733)
Show SMILES CSc1nccc(n1)-c1ccc(s1)S(=O)(=O)N1CCN(C[C@H](O)C[C@@H](Cc2ccccc2)C(=O)NCc2c(C)cc(O)cc2C)[C@H](C1)C(=O)NC(C)(C)C
Show InChI InChI=1S/C51H64N23O33P5/c1-18-7-70(50(80)68-43(18)76)30-3-20(28(99-30)12-97-112(91,92)107-55)103-109(85,86)94-9-25-21(4-31(100-25)71-14-58-34-38(52)56-13-57-39(34)71)105-110(87,88)95-11-27-23(6-33(102-27)74-17-60-36-41(74)63-48(54)66-45(36)78)106-111(89,90)96-10-26-22(5-32(101-26)73-16-59-35-40(73)62-47(53)65-44(35)77)104-108(83,84)93-8-24-19(75)2-29(98-24)72-15-61-37-42(72)64-49(67-46(37)79)69-51(81)82/h7,13-17,19-33,75H,2-6,8-12,55H2,1H3,(H,81,82)(H,83,84)(H,85,86)(H,87,88)(H,89,90)(H,91,92)(H2,52,56,57)(H,68,76,80)(H3,53,62,65,77)(H3,54,63,66,78)(H2,64,67,69,79)
Affinity DataIC50: 0.200nMAssay Description:Ability to prevent cleavage of acompound by the HIV protease wild-type enzymeMore data for this Ligand-Target Pair
TargetGag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
Merck Research Laboratories

Curated by ChEMBL
LigandPNGBDBM50118962((R)-1-[(3R,5R)-2-Hydroxy-4-(4-hydroxy-2,6-dimethyl...)
Show SMILES Cc1cc(O)cc(C)c1CNC(=O)[C@@H](C[C@@H](O)CN1CCN(C[C@@H]1C(=O)NC(C)(C)C)S(=O)(=O)c1ccc2N(CCc2c1)c1ncccn1)Cc1ccccc1
Show InChI InChI=1S/C42H53N7O6S/c1-28-20-33(50)21-29(2)36(28)25-45-39(52)32(22-30-10-7-6-8-11-30)23-34(51)26-47-18-19-48(27-38(47)40(53)46-42(3,4)5)56(54,55)35-12-13-37-31(24-35)14-17-49(37)41-43-15-9-16-44-41/h6-13,15-16,20-21,24,32,34,38,50-51H,14,17-19,22-23,25-27H2,1-5H3,(H,45,52)(H,46,53)/t32-,34-,38-/m1/s1
Affinity DataIC50: 0.200nMAssay Description:Ability to prevent cleavage of acompound by the HIV protease wild-type enzymeMore data for this Ligand-Target Pair
TargetGag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
Merck Research Laboratories

Curated by ChEMBL
LigandPNGBDBM50118964((R)-1-[(3R,5R)-2-Hydroxy-4-(4-hydroxy-2,6-dimethyl...)
Show SMILES Cc1cc(O)cc(C)c1CNC(=O)[C@@H](C[C@@H](O)CN1CCN(C[C@@H]1C(=O)NC(C)(C)C)S(=O)(=O)c1cccs1)Cc1ccccc1
Show InChI InChI=1S/C34H46N4O6S2/c1-23-16-27(39)17-24(2)29(23)20-35-32(41)26(18-25-10-7-6-8-11-25)19-28(40)21-37-13-14-38(46(43,44)31-12-9-15-45-31)22-30(37)33(42)36-34(3,4)5/h6-12,15-17,26,28,30,39-40H,13-14,18-22H2,1-5H3,(H,35,41)(H,36,42)/t26-,28-,30-/m1/s1
Affinity DataIC50: 0.470nMAssay Description:Ability to prevent cleavage of acompound by the HIV protease wild-type enzymeMore data for this Ligand-Target Pair