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Compile Data Set for Download or QSAR

Found 838 hits of ic50 for UniProtKB: A3FHG7   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM384
PNG
((3R)-oxolan-3-yl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-...)
Show SMILES O[C@@H](C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1CCOC1
Show InChI InChI=1S/C33H38N2O6/c36-29(28(18-23-11-5-2-6-12-23)34-33(39)41-26-15-16-40-21-26)20-25(17-22-9-3-1-4-10-22)32(38)35-31-27-14-8-7-13-24(27)19-30(31)37/h1-14,25-26,28-31,36-37H,15-21H2,(H,34,39)(H,35,38)/t25-,26-,28+,29+,30-,31+/m1/s1
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Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...


J Med Chem 36: 292-4 (1993)


Article DOI: 10.1021/jm00054a015
BindingDB Entry DOI: 10.7270/Q25D8Q1G
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM762
PNG
(BocPhe[CHOH(CH2)3CH=CHPhCO]IleAMBI | L-687,908 | t...)
Show SMILES CCC(C)C(NC(=O)[C@H](C\C=C\c1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1nc2ccccc2[nH]1
Show InChI InChI=1S/C40H51N5O5/c1-6-27(2)36(38(48)41-26-35-42-31-22-13-14-23-32(31)43-35)45-37(47)30(21-15-20-28-16-9-7-10-17-28)25-34(46)33(24-29-18-11-8-12-19-29)44-39(49)50-40(3,4)5/h7-20,22-23,27,30,33-34,36,46H,6,21,24-26H2,1-5H3,(H,41,48)(H,42,43)(H,44,49)(H,45,47)/b20-15+/t27?,30-,33+,34+,36?/m1/s1
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Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...


J Med Chem 34: 1225-8 (1991)


Article DOI: 10.1021/jm00107a050
BindingDB Entry DOI: 10.7270/Q2765CH1
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM386
PNG
((3S)-oxan-3-yl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-5-...)
Show SMILES O[C@@H](C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCCOC1
Show InChI InChI=1S/C34H40N2O6/c37-30(29(19-24-12-5-2-6-13-24)35-34(40)42-27-15-9-17-41-22-27)21-26(18-23-10-3-1-4-11-23)33(39)36-32-28-16-8-7-14-25(28)20-31(32)38/h1-8,10-14,16,26-27,29-32,37-38H,9,15,17-22H2,(H,35,40)(H,36,39)/t26-,27+,29+,30+,31-,32+/m1/s1
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Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...


J Med Chem 36: 292-4 (1993)


Article DOI: 10.1021/jm00054a015
BindingDB Entry DOI: 10.7270/Q25D8Q1G
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM387
PNG
((3R)-oxan-3-yl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-5-...)
Show SMILES O[C@@H](C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1CCCOC1
Show InChI InChI=1S/C34H40N2O6/c37-30(29(19-24-12-5-2-6-13-24)35-34(40)42-27-15-9-17-41-22-27)21-26(18-23-10-3-1-4-11-23)33(39)36-32-28-16-8-7-14-25(28)20-31(32)38/h1-8,10-14,16,26-27,29-32,37-38H,9,15,17-22H2,(H,35,40)(H,36,39)/t26-,27-,29+,30+,31-,32+/m1/s1
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Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...


J Med Chem 36: 292-4 (1993)


Article DOI: 10.1021/jm00054a015
BindingDB Entry DOI: 10.7270/Q25D8Q1G
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM383
PNG
((3S)-oxolan-3-yl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-...)
Show SMILES O[C@@H](C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1
Show InChI InChI=1S/C33H38N2O6/c36-29(28(18-23-11-5-2-6-12-23)34-33(39)41-26-15-16-40-21-26)20-25(17-22-9-3-1-4-10-22)32(38)35-31-27-14-8-7-13-24(27)19-30(31)37/h1-14,25-26,28-31,36-37H,15-21H2,(H,34,39)(H,35,38)/t25-,26+,28+,29+,30-,31+/m1/s1
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Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...


J Med Chem 36: 292-4 (1993)


Article DOI: 10.1021/jm00054a015
BindingDB Entry DOI: 10.7270/Q25D8Q1G
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM894
PNG
(2-{4-[(2R)-2-[(2S,3S)-3-{[(tert-butoxy)carbonyl]am...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccc(OCC(O)=O)cc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C35H42N2O8/c1-35(2,3)45-34(43)36-28(18-22-9-5-4-6-10-22)29(38)20-25(17-23-13-15-26(16-14-23)44-21-31(40)41)33(42)37-32-27-12-8-7-11-24(27)19-30(32)39/h4-16,25,28-30,32,38-39H,17-21H2,1-3H3,(H,36,43)(H,37,42)(H,40,41)/t25-,28+,29+,30-,32+/m1/s1
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Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...


J Med Chem 35: 1685-701 (1992)


Article DOI: 10.1021/jm00088a003
BindingDB Entry DOI: 10.7270/Q2JH3JCF
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9291
PNG
((3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc2ccccc2n1)[C@H]1CCOC1
Show InChI InChI=1S/C40H53N5O5/c1-40(2,3)44-38(48)34-22-28-14-7-8-15-29(28)23-45(34)24-35(46)33(21-26-11-5-4-6-12-26)42-39(49)36(30-19-20-50-25-30)43-37(47)32-18-17-27-13-9-10-16-31(27)41-32/h4-6,9-13,16-18,28-30,33-36,46H,7-8,14-15,19-25H2,1-3H3,(H,42,49)(H,43,47)(H,44,48)/t28-,29+,30-,33-,34-,35+,36-/m0/s1
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Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. The products were analyzed by usi...


J Med Chem 36: 2300-10 (1993)


Article DOI: 10.1021/jm00068a006
BindingDB Entry DOI: 10.7270/Q28G8HX8
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9305
PNG
((3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-3-[(2S)-2-{[6...)
Show SMILES CN(C)c1ncc(nc1Cl)C(=O)N[C@@H]([C@H]1CCOC1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
Show InChI InChI=1S/C37H54ClN7O5/c1-37(2,3)43-35(48)29-18-24-13-9-10-14-25(24)20-45(29)21-30(46)27(17-23-11-7-6-8-12-23)41-36(49)31(26-15-16-50-22-26)42-34(47)28-19-39-33(44(4)5)32(38)40-28/h6-8,11-12,19,24-27,29-31,46H,9-10,13-18,20-22H2,1-5H3,(H,41,49)(H,42,47)(H,43,48)/t24-,25+,26-,27-,29-,30+,31-/m0/s1
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Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. The products were analyzed by usi...


J Med Chem 36: 2300-10 (1993)


Article DOI: 10.1021/jm00068a006
BindingDB Entry DOI: 10.7270/Q28G8HX8
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM891
PNG
(L-685,434 deriv. 39 | N-(2(R)-Hydroxy-1(S)-indanyl...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccc(OCCN2CCS(=O)CC2)cc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C39H51N3O7S/c1-39(2,3)49-38(46)40-33(24-27-9-5-4-6-10-27)34(43)26-30(37(45)41-36-32-12-8-7-11-29(32)25-35(36)44)23-28-13-15-31(16-14-28)48-20-17-42-18-21-50(47)22-19-42/h4-16,30,33-36,43-44H,17-26H2,1-3H3,(H,40,46)(H,41,45)/t30-,33+,34+,35-,36+/m1/s1
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Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...


J Med Chem 35: 1685-701 (1992)


Article DOI: 10.1021/jm00088a003
BindingDB Entry DOI: 10.7270/Q2JH3JCF
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM761
PNG
(Hydroxyethylene deriv. 12 | tert-butyl N-[(2S,3S,5...)
Show SMILES CCC(C)C(NC(=O)[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1)C(=O)NCc1nc2ccccc2[nH]1
Show InChI InChI=1S/C38H49N5O5/c1-6-25(2)34(36(46)39-24-33-40-29-19-13-14-20-30(29)41-33)43-35(45)28(21-26-15-9-7-10-16-26)23-32(44)31(22-27-17-11-8-12-18-27)42-37(47)48-38(3,4)5/h7-20,25,28,31-32,34,44H,6,21-24H2,1-5H3,(H,39,46)(H,40,41)(H,42,47)(H,43,45)/t25?,28-,31+,32+,34?/m1/s1
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Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...


J Med Chem 34: 1225-8 (1991)


Article DOI: 10.1021/jm00107a050
BindingDB Entry DOI: 10.7270/Q2765CH1
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1051
PNG
(Hydroxyethylene dipeptide isostere 20 | tert-butyl...)
Show SMILES COCCOCOCCCc1ccc(C[C@H](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)cc1
Show InChI InChI=1S/C40H54N2O8/c1-40(2,3)50-39(46)41-34(24-29-11-6-5-7-12-29)35(43)26-32(38(45)42-37-33-15-9-8-14-31(33)25-36(37)44)23-30-18-16-28(17-19-30)13-10-20-48-27-49-22-21-47-4/h5-9,11-12,14-19,32,34-37,43-44H,10,13,20-27H2,1-4H3,(H,41,46)(H,42,45)/t32-,34+,35+,36-,37+/m1/s1
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Assay Description
Assay of HIV protease inhibition was performed by peptide cleavage using the substrate Val-Ser-Gln-Asn-beta-naphthylalanine*Pro-Ile-Val. Products of ...


J Med Chem 35: 1702-9 (1992)


Article DOI: 10.1021/jm00088a004
BindingDB Entry DOI: 10.7270/Q2N877ZC
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9300
PNG
((3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-3-[(2S)-2-{[6...)
Show SMILES CN1CCN(CC1)c1ncc(nc1Cl)C(=O)N[C@@H]([C@H]1CCOC1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
Show InChI InChI=1S/C40H59ClN8O5/c1-40(2,3)46-38(52)32-21-27-12-8-9-13-28(27)23-49(32)24-33(50)30(20-26-10-6-5-7-11-26)44-39(53)34(29-14-19-54-25-29)45-37(51)31-22-42-36(35(41)43-31)48-17-15-47(4)16-18-48/h5-7,10-11,22,27-30,32-34,50H,8-9,12-21,23-25H2,1-4H3,(H,44,53)(H,45,51)(H,46,52)/t27-,28+,29-,30-,32-,33+,34-/m0/s1
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Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. The products were analyzed by usi...


J Med Chem 36: 2300-10 (1993)


Article DOI: 10.1021/jm00068a006
BindingDB Entry DOI: 10.7270/Q28G8HX8
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM892
PNG
(L-685,434 deriv. 40 | N-(2(R)-Hydroxy-1(S)-indanyl...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccc(OCCN2CCS(=O)(=O)CC2)cc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C39H51N3O8S/c1-39(2,3)50-38(46)40-33(24-27-9-5-4-6-10-27)34(43)26-30(37(45)41-36-32-12-8-7-11-29(32)25-35(36)44)23-28-13-15-31(16-14-28)49-20-17-42-18-21-51(47,48)22-19-42/h4-16,30,33-36,43-44H,17-26H2,1-3H3,(H,40,46)(H,41,45)/t30-,33+,34+,35-,36+/m1/s1
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Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...


J Med Chem 35: 1685-701 (1992)


Article DOI: 10.1021/jm00088a003
BindingDB Entry DOI: 10.7270/Q2JH3JCF
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1053
PNG
(Hydroxyethylene dipeptide isostere 42 | N-[2(R)-Hy...)
Show SMILES COC(CCc1ccc(C[C@H](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)cc1)OC
Show InChI InChI=1S/C38H50N2O7/c1-38(2,3)47-37(44)39-31(22-26-11-7-6-8-12-26)32(41)24-29(21-27-17-15-25(16-18-27)19-20-34(45-4)46-5)36(43)40-35-30-14-10-9-13-28(30)23-33(35)42/h6-18,29,31-35,41-42H,19-24H2,1-5H3,(H,39,44)(H,40,43)/t29-,31+,32+,33-,35+/m1/s1
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Assay Description
Assay of HIV protease inhibition was performed by peptide cleavage using the substrate Val-Ser-Gln-Asn-beta-naphthylalanine*Pro-Ile-Val. Products of ...


J Med Chem 35: 1702-9 (1992)


Article DOI: 10.1021/jm00088a004
BindingDB Entry DOI: 10.7270/Q2N877ZC
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM895
PNG
(L-685,434 deriv. 44 | N-(2(R)-Hydroxy-1(S)-indanyl...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccc(OCCO)cc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C35H44N2O7/c1-35(2,3)44-34(42)36-29(20-23-9-5-4-6-10-23)30(39)22-26(19-24-13-15-27(16-14-24)43-18-17-38)33(41)37-32-28-12-8-7-11-25(28)21-31(32)40/h4-16,26,29-32,38-40H,17-22H2,1-3H3,(H,36,42)(H,37,41)/t26-,29+,30+,31-,32+/m1/s1
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Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...


J Med Chem 35: 1685-701 (1992)


Article DOI: 10.1021/jm00088a003
BindingDB Entry DOI: 10.7270/Q2JH3JCF
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1050
PNG
(L-693,549 | N-[2(R)-Hydroxy-1(S)-indanyl]-5(S)-[[(...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccc(CCCO)cc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C36H46N2O6/c1-36(2,3)44-35(43)37-30(21-25-10-5-4-6-11-25)31(40)23-28(20-26-17-15-24(16-18-26)12-9-19-39)34(42)38-33-29-14-8-7-13-27(29)22-32(33)41/h4-8,10-11,13-18,28,30-33,39-41H,9,12,19-23H2,1-3H3,(H,37,43)(H,38,42)/t28-,30+,31+,32-,33+/m1/s1
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Assay Description
Assay of HIV protease inhibition was performed by peptide cleavage using the substrate Val-Ser-Gln-Asn-beta-naphthylalanine*Pro-Ile-Val. Products of ...


J Med Chem 35: 1702-9 (1992)


Article DOI: 10.1021/jm00088a004
BindingDB Entry DOI: 10.7270/Q2N877ZC
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM842
PNG
(Benzocycloalkyl Amines deriv. 12 | CHEMBL419923 | ...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)[C@H](O)c2ccccc12
Show InChI InChI=1S/C33H40N2O6/c1-33(2,3)41-32(40)34-26(19-22-14-8-5-9-15-22)27(36)20-23(18-21-12-6-4-7-13-21)31(39)35-28-24-16-10-11-17-25(24)29(37)30(28)38/h4-17,23,26-30,36-38H,18-20H2,1-3H3,(H,34,40)(H,35,39)/t23-,26+,27+,28+,29-,30+/m1/s1
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Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...


J Med Chem 34: 1228-30 (1991)


Article DOI: 10.1021/jm00107a051
BindingDB Entry DOI: 10.7270/Q2XS5SKZ
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9307
PNG
((3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1cc(=O)c2ccccc2o1)[C@H]1CCOC1
Show InChI InChI=1S/C40H52N4O7/c1-40(2,3)43-37(47)31-20-26-13-7-8-14-27(26)22-44(31)23-33(46)30(19-25-11-5-4-6-12-25)41-39(49)36(28-17-18-50-24-28)42-38(48)35-21-32(45)29-15-9-10-16-34(29)51-35/h4-6,9-12,15-16,21,26-28,30-31,33,36,46H,7-8,13-14,17-20,22-24H2,1-3H3,(H,41,49)(H,42,48)(H,43,47)/t26-,27+,28-,30-,31-,33+,36-/m0/s1
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Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. The products were analyzed by usi...


J Med Chem 36: 2300-10 (1993)


Article DOI: 10.1021/jm00068a006
BindingDB Entry DOI: 10.7270/Q28G8HX8
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9303
PNG
((3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1cnc2ccccc2n1)[C@H]1CCOC1
Show InChI InChI=1S/C39H52N6O5/c1-39(2,3)44-37(48)33-20-26-13-7-8-14-27(26)22-45(33)23-34(46)31(19-25-11-5-4-6-12-25)42-38(49)35(28-17-18-50-24-28)43-36(47)32-21-40-29-15-9-10-16-30(29)41-32/h4-6,9-12,15-16,21,26-28,31,33-35,46H,7-8,13-14,17-20,22-24H2,1-3H3,(H,42,49)(H,43,47)(H,44,48)/t26-,27+,28-,31-,33-,34+,35-/m0/s1
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Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. The products were analyzed by usi...


J Med Chem 36: 2300-10 (1993)


Article DOI: 10.1021/jm00068a006
BindingDB Entry DOI: 10.7270/Q28G8HX8
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1049
PNG
(Hydroxyethylene dipeptide isostere 41 | tert-butyl...)
Show SMILES COCCOCOCCc1ccc(C[C@H](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)cc1
Show InChI InChI=1S/C39H52N2O8/c1-39(2,3)49-38(45)40-33(23-28-10-6-5-7-11-28)34(42)25-31(37(44)41-36-32-13-9-8-12-30(32)24-35(36)43)22-29-16-14-27(15-17-29)18-19-47-26-48-21-20-46-4/h5-17,31,33-36,42-43H,18-26H2,1-4H3,(H,40,45)(H,41,44)/t31-,33+,34+,35-,36+/m1/s1
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Assay Description
Assay of HIV protease inhibition was performed by peptide cleavage using the substrate Val-Ser-Gln-Asn-beta-naphthylalanine*Pro-Ile-Val. Products of ...


J Med Chem 35: 1702-9 (1992)


Article DOI: 10.1021/jm00088a004
BindingDB Entry DOI: 10.7270/Q2N877ZC
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9306
PNG
((3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[...)
Show SMILES CC(C)[C@H](NC(=O)c1cc(=O)c2ccccc2o1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
Show InChI InChI=1S/C39H52N4O6/c1-24(2)35(41-37(47)34-21-31(44)28-17-11-12-18-33(28)49-34)38(48)40-29(19-25-13-7-6-8-14-25)32(45)23-43-22-27-16-10-9-15-26(27)20-30(43)36(46)42-39(3,4)5/h6-8,11-14,17-18,21,24,26-27,29-30,32,35,45H,9-10,15-16,19-20,22-23H2,1-5H3,(H,40,48)(H,41,47)(H,42,46)/t26-,27+,29-,30-,32+,35-/m0/s1
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Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. The products were analyzed by usi...


J Med Chem 36: 2300-10 (1993)


Article DOI: 10.1021/jm00068a006
BindingDB Entry DOI: 10.7270/Q28G8HX8
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM880
PNG
(L-685,434 deriv. 24 | N-(2(R)-Hydroxy-1(S)-indanyl...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccc(O)cc1)[C@@H](O)C[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C33H40N2O7/c1-33(2,3)42-32(41)34-27(17-21-10-14-25(37)15-11-21)28(38)19-23(16-20-8-12-24(36)13-9-20)31(40)35-30-26-7-5-4-6-22(26)18-29(30)39/h4-15,23,27-30,36-39H,16-19H2,1-3H3,(H,34,41)(H,35,40)/t23-,27+,28+,29-,30+/m1/s1
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Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...


J Med Chem 35: 1685-701 (1992)


Article DOI: 10.1021/jm00088a003
BindingDB Entry DOI: 10.7270/Q2JH3JCF
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM760
PNG
(Hydroxyethylene deriv. 11 | tert-butyl N-[(2S,3S,5...)
Show SMILES CCC(C)C(NC(=O)[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1)C(=O)NCC(O)CO
Show InChI InChI=1S/C33H49N3O7/c1-6-22(2)29(31(41)34-20-26(38)21-37)36-30(40)25(17-23-13-9-7-10-14-23)19-28(39)27(18-24-15-11-8-12-16-24)35-32(42)43-33(3,4)5/h7-16,22,25-29,37-39H,6,17-21H2,1-5H3,(H,34,41)(H,35,42)(H,36,40)/t22?,25-,26?,27+,28+,29?/m1/s1
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Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...


J Med Chem 34: 1225-8 (1991)


Article DOI: 10.1021/jm00107a050
BindingDB Entry DOI: 10.7270/Q2765CH1
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM753
PNG
(Hydroxyethylene deriv. 4 | Hydroxyethylene dipepti...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C\C=C\c1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C41H54N4O6/c1-28(2)24-35(39(49)43-34(37(42)47)26-31-20-13-8-14-21-31)44-38(48)32(23-15-22-29-16-9-6-10-17-29)27-36(46)33(25-30-18-11-7-12-19-30)45-40(50)51-41(3,4)5/h6-22,28,32-36,46H,23-27H2,1-5H3,(H2,42,47)(H,43,49)(H,44,48)(H,45,50)/b22-15+/t32-,33+,34+,35+,36+/m1/s1
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Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...


J Med Chem 34: 1225-8 (1991)


Article DOI: 10.1021/jm00107a050
BindingDB Entry DOI: 10.7270/Q2765CH1
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9301
PNG
(Ro 31-8959 (Saquinavir) analog 27 | methyl 5-{[(S)...)
Show SMILES COC(=O)c1nc(Cl)c(N[C@@H]([C@H]2CCOC2)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)nc1N
Show InChI InChI=1S/C36H52ClN7O6/c1-36(2,3)43-33(46)26-17-22-12-8-9-13-23(22)18-44(26)19-27(45)25(16-21-10-6-5-7-11-21)39-34(47)28(24-14-15-50-20-24)41-32-30(37)40-29(31(38)42-32)35(48)49-4/h5-7,10-11,22-28,45H,8-9,12-20H2,1-4H3,(H,39,47)(H,43,46)(H3,38,41,42)/t22-,23+,24-,25-,26-,27+,28-/m0/s1
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Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. The products were analyzed by usi...


J Med Chem 36: 2300-10 (1993)


Article DOI: 10.1021/jm00068a006
BindingDB Entry DOI: 10.7270/Q28G8HX8
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1048
PNG
(Hydroxyethylene dipeptide isostere 40 | tert-butyl...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccc(CCO)cc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C35H44N2O6/c1-35(2,3)43-34(42)36-29(20-24-9-5-4-6-10-24)30(39)22-27(19-25-15-13-23(14-16-25)17-18-38)33(41)37-32-28-12-8-7-11-26(28)21-31(32)40/h4-16,27,29-32,38-40H,17-22H2,1-3H3,(H,36,42)(H,37,41)/t27-,29+,30+,31-,32+/m1/s1
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Assay Description
Assay of HIV protease inhibition was performed by peptide cleavage using the substrate Val-Ser-Gln-Asn-beta-naphthylalanine*Pro-Ile-Val. Products of ...


J Med Chem 35: 1702-9 (1992)


Article DOI: 10.1021/jm00088a004
BindingDB Entry DOI: 10.7270/Q2N877ZC
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1046
PNG
(CHEMBL298316 | L-685,927 | tert-butyl N-[(2S,3S,5R...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C33H40N2O6/c1-33(2,3)41-32(40)34-27(18-21-9-5-4-6-10-21)28(37)20-24(17-22-13-15-25(36)16-14-22)31(39)35-30-26-12-8-7-11-23(26)19-29(30)38/h4-16,24,27-30,36-38H,17-20H2,1-3H3,(H,34,40)(H,35,39)/t24-,27+,28+,29-,30+/m1/s1
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Merck Research Laboratories



Assay Description
Assay of HIV protease inhibition was performed by peptide cleavage using the substrate Val-Ser-Gln-Asn-beta-naphthylalanine*Pro-Ile-Val. Products of ...


J Med Chem 35: 1702-9 (1992)


Article DOI: 10.1021/jm00088a004
BindingDB Entry DOI: 10.7270/Q2N877ZC
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1046
PNG
(CHEMBL298316 | L-685,927 | tert-butyl N-[(2S,3S,5R...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C33H40N2O6/c1-33(2,3)41-32(40)34-27(18-21-9-5-4-6-10-21)28(37)20-24(17-22-13-15-25(36)16-14-22)31(39)35-30-26-12-8-7-11-23(26)19-29(30)38/h4-16,24,27-30,36-38H,17-20H2,1-3H3,(H,34,40)(H,35,39)/t24-,27+,28+,29-,30+/m1/s1
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Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...


J Med Chem 35: 1685-701 (1992)


Article DOI: 10.1021/jm00088a003
BindingDB Entry DOI: 10.7270/Q2JH3JCF
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1032
PNG
(Hydroxyethylene dipeptide isostere 24 | N-[2(R)-Hy...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](C\C=C\c1ccc(O)cc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C35H42N2O6/c1-35(2,3)43-34(42)36-29(20-24-10-5-4-6-11-24)30(39)22-26(14-9-12-23-16-18-27(38)19-17-23)33(41)37-32-28-15-8-7-13-25(28)21-31(32)40/h4-13,15-19,26,29-32,38-40H,14,20-22H2,1-3H3,(H,36,42)(H,37,41)/b12-9+/t26-,29+,30+,31-,32+/m1/s1
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Assay Description
Assay of HIV protease inhibition was performed by peptide cleavage using the substrate Val-Ser-Gln-Asn-beta-naphthylalanine*Pro-Ile-Val. Products of ...


J Med Chem 35: 1702-9 (1992)


Article DOI: 10.1021/jm00088a004
BindingDB Entry DOI: 10.7270/Q2N877ZC
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1047
PNG
(Hydroxyethylene dipeptide isostere 39 | tert-butyl...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccc(CO)cc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C34H42N2O6/c1-34(2,3)42-33(41)35-28(18-22-9-5-4-6-10-22)29(38)20-26(17-23-13-15-24(21-37)16-14-23)32(40)36-31-27-12-8-7-11-25(27)19-30(31)39/h4-16,26,28-31,37-39H,17-21H2,1-3H3,(H,35,41)(H,36,40)/t26-,28+,29+,30-,31+/m1/s1
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Assay Description
Assay of HIV protease inhibition was performed by peptide cleavage using the substrate Val-Ser-Gln-Asn-beta-naphthylalanine*Pro-Ile-Val. Products of ...


J Med Chem 35: 1702-9 (1992)


Article DOI: 10.1021/jm00088a004
BindingDB Entry DOI: 10.7270/Q2N877ZC
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1044
PNG
(Hydroxyethylene dipeptide isostere 36 | tert-butyl...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccc(cc1)S(C)(=O)=O)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C34H42N2O7S/c1-34(2,3)43-33(40)35-28(19-22-10-6-5-7-11-22)29(37)21-25(18-23-14-16-26(17-15-23)44(4,41)42)32(39)36-31-27-13-9-8-12-24(27)20-30(31)38/h5-17,25,28-31,37-38H,18-21H2,1-4H3,(H,35,40)(H,36,39)/t25-,28+,29+,30-,31+/m1/s1
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Assay Description
Assay of HIV protease inhibition was performed by peptide cleavage using the substrate Val-Ser-Gln-Asn-beta-naphthylalanine*Pro-Ile-Val. Products of ...


J Med Chem 35: 1702-9 (1992)


Article DOI: 10.1021/jm00088a004
BindingDB Entry DOI: 10.7270/Q2N877ZC
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM877
PNG
(L-685,434 deriv. 19 | N-(2(R)-Hydroxy-1(S)-indany1...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C40H46N2O6/c1-40(2,3)48-39(46)41-34(23-27-12-6-4-7-13-27)35(43)25-31(38(45)42-37-33-17-11-10-16-30(33)24-36(37)44)22-28-18-20-32(21-19-28)47-26-29-14-8-5-9-15-29/h4-21,31,34-37,43-44H,22-26H2,1-3H3,(H,41,46)(H,42,45)/t31-,34+,35+,36-,37+/m1/s1
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Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...


J Med Chem 35: 1685-701 (1992)


Article DOI: 10.1021/jm00088a003
BindingDB Entry DOI: 10.7270/Q2JH3JCF
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM817
PNG
((3aR,6S,7aS)-N-tert-butyl-5-[(2R,3S)-3-[(2S)-3-[(4...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1C[C@@H]2SCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CS(=O)(=O)c1ccc(F)cc1)NC(=O)C(F)(F)F
Show InChI InChI=1S/C33H42F4N4O6S2/c1-32(2,3)40-30(44)26-16-28-21(13-14-48-28)17-41(26)18-27(42)24(15-20-7-5-4-6-8-20)38-29(43)25(39-31(45)33(35,36)37)19-49(46,47)23-11-9-22(34)10-12-23/h4-12,21,24-28,42H,13-19H2,1-3H3,(H,38,43)(H,39,45)(H,40,44)/t21-,24+,25-,26+,27-,28+/m1/s1
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Assay Description
The assay involves the use of a HIV-1 protease peptide substrate which has been modified to contain a biotin moiety on one side and a fluorescent rep...


Bioorg Med Chem Lett 5: 2897-902 (1995)


BindingDB Entry DOI: 10.7270/Q22F7KMG
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM821
PNG
((3aR,6S,7aS)-N-tert-butyl-5-[(2R,3S)-2-hydroxy-3-[...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1C[C@@H]2SCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CS(=O)(=O)c1ccc2ccccc2c1)NC(=O)C(F)(F)F
Show InChI InChI=1S/C37H45F3N4O6S2/c1-36(2,3)43-34(47)30-19-32-26(15-16-51-32)20-44(30)21-31(45)28(17-23-9-5-4-6-10-23)41-33(46)29(42-35(48)37(38,39)40)22-52(49,50)27-14-13-24-11-7-8-12-25(24)18-27/h4-14,18,26,28-32,45H,15-17,19-22H2,1-3H3,(H,41,46)(H,42,48)(H,43,47)/t26-,28+,29-,30+,31-,32+/m1/s1
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Assay Description
The assay involves the use of a HIV-1 protease peptide substrate which has been modified to contain a biotin moiety on one side and a fluorescent rep...


Bioorg Med Chem Lett 5: 2897-902 (1995)


BindingDB Entry DOI: 10.7270/Q22F7KMG
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM896
PNG
(L-685,434 deriv. 45 | N-(2(R)-Hydroxy-1(S)-indanyl...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccc(OCC(=O)N2CCOCC2)cc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C39H49N3O8/c1-39(2,3)50-38(47)40-32(22-26-9-5-4-6-10-26)33(43)24-29(37(46)41-36-31-12-8-7-11-28(31)23-34(36)44)21-27-13-15-30(16-14-27)49-25-35(45)42-17-19-48-20-18-42/h4-16,29,32-34,36,43-44H,17-25H2,1-3H3,(H,40,47)(H,41,46)/t29-,32+,33+,34-,36+/m1/s1
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Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...


J Med Chem 35: 1685-701 (1992)


Article DOI: 10.1021/jm00088a003
BindingDB Entry DOI: 10.7270/Q2JH3JCF
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM888
PNG
(L-685,434 deriv. 36 | N-(2(R)-Hydroxy-1(S)-indanyl...)
Show SMILES CN1CCN(CCOc2ccc(C[C@H](C[C@H](O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)C(=O)N[C@@H]3[C@H](O)Cc4ccccc34)cc2)CC1
Show InChI InChI=1S/C40H54N4O6/c1-40(2,3)50-39(48)41-34(25-28-10-6-5-7-11-28)35(45)27-31(38(47)42-37-33-13-9-8-12-30(33)26-36(37)46)24-29-14-16-32(17-15-29)49-23-22-44-20-18-43(4)19-21-44/h5-17,31,34-37,45-46H,18-27H2,1-4H3,(H,41,48)(H,42,47)/t31-,34+,35+,36-,37+/m1/s1
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Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...


J Med Chem 35: 1685-701 (1992)


Article DOI: 10.1021/jm00088a003
BindingDB Entry DOI: 10.7270/Q2JH3JCF
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM893
PNG
(4-(2-{4-[(2R)-2-[(2S,3S)-3-{[(tert-butoxy)carbonyl...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccc(OCC[N+]2(O)CCOCC2)cc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C39H51N3O8/c1-39(2,3)50-38(46)40-33(24-27-9-5-4-6-10-27)34(43)26-30(37(45)41-36-32-12-8-7-11-29(32)25-35(36)44)23-28-13-15-31(16-14-28)49-22-19-42(47)17-20-48-21-18-42/h4-16,30,33-36,43-44,47H,17-26H2,1-3H3,(H-,40,41,45,46)/p+1/t30-,33+,34+,35-,36+/m1/s1
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Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...


J Med Chem 35: 1685-701 (1992)


Article DOI: 10.1021/jm00088a003
BindingDB Entry DOI: 10.7270/Q2JH3JCF
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM823
PNG
((3aR,6S,7aS)-N-tert-butyl-5-[(2R,3S)-2-hydroxy-3-[...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1C[C@@H]2SCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CS(=O)(=O)c1ccc2ccccc2c1)NS(C)(=O)=O
Show InChI InChI=1S/C36H48N4O7S3/c1-36(2,3)38-35(43)31-20-33-27(16-17-48-33)21-40(31)22-32(41)29(18-24-10-6-5-7-11-24)37-34(42)30(39-49(4,44)45)23-50(46,47)28-15-14-25-12-8-9-13-26(25)19-28/h5-15,19,27,29-33,39,41H,16-18,20-23H2,1-4H3,(H,37,42)(H,38,43)/t27-,29+,30-,31+,32-,33+/m1/s1
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Assay Description
The assay involves the use of a HIV-1 protease peptide substrate which has been modified to contain a biotin moiety on one side and a fluorescent rep...


Bioorg Med Chem Lett 5: 2897-902 (1995)


BindingDB Entry DOI: 10.7270/Q22F7KMG
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1045
PNG
(Hydroxyethylene dipeptide isostere 37 | tert-butyl...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1cccc(O)c1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C33H40N2O6/c1-33(2,3)41-32(40)34-27(18-21-10-5-4-6-11-21)28(37)20-24(16-22-12-9-14-25(36)17-22)31(39)35-30-26-15-8-7-13-23(26)19-29(30)38/h4-15,17,24,27-30,36-38H,16,18-20H2,1-3H3,(H,34,40)(H,35,39)/t24-,27+,28+,29-,30+/m1/s1
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Merck Research Laboratories



Assay Description
Assay of HIV protease inhibition was performed by peptide cleavage using the substrate Val-Ser-Gln-Asn-beta-naphthylalanine*Pro-Ile-Val. Products of ...


J Med Chem 35: 1702-9 (1992)


Article DOI: 10.1021/jm00088a004
BindingDB Entry DOI: 10.7270/Q2N877ZC
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM825
PNG
((3aR,6S,7aS)-N-tert-butyl-5-[(2R,3S)-2-hydroxy-4-p...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1C[C@@H]2SCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CS(=O)(=O)c1cccc2cccnc12)NC(=O)C(F)(F)F
Show InChI InChI=1S/C36H44F3N5O6S2/c1-35(2,3)43-33(47)27-18-29-24(14-16-51-29)19-44(27)20-28(45)25(17-22-9-5-4-6-10-22)41-32(46)26(42-34(48)36(37,38)39)21-52(49,50)30-13-7-11-23-12-8-15-40-31(23)30/h4-13,15,24-29,45H,14,16-21H2,1-3H3,(H,41,46)(H,42,48)(H,43,47)/t24-,25+,26-,27+,28-,29+/m1/s1
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Assay Description
The assay involves the use of a HIV-1 protease peptide substrate which has been modified to contain a biotin moiety on one side and a fluorescent rep...


Bioorg Med Chem Lett 5: 2897-902 (1995)


BindingDB Entry DOI: 10.7270/Q22F7KMG
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1042
PNG
(Hydroxyethylene dipeptide isostere 34 | tert-butyl...)
Show SMILES CSc1ccc(C[C@H](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)cc1
Show InChI InChI=1S/C34H42N2O5S/c1-34(2,3)41-33(40)35-28(19-22-10-6-5-7-11-22)29(37)21-25(18-23-14-16-26(42-4)17-15-23)32(39)36-31-27-13-9-8-12-24(27)20-30(31)38/h5-17,25,28-31,37-38H,18-21H2,1-4H3,(H,35,40)(H,36,39)/t25-,28+,29+,30-,31+/m1/s1
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Assay Description
Assay of HIV protease inhibition was performed by peptide cleavage using the substrate Val-Ser-Gln-Asn-beta-naphthylalanine*Pro-Ile-Val. Products of ...


J Med Chem 35: 1702-9 (1992)


Article DOI: 10.1021/jm00088a004
BindingDB Entry DOI: 10.7270/Q2N877ZC
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM819
PNG
((3aR,6S,7aS)-N-tert-butyl-5-[(2R,3S)-3-[(2S)-3-[(4...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1C[C@@H]2SCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CS(=O)(=O)c1ccc(F)cc1)NS(C)(=O)=O
Show InChI InChI=1S/C32H45FN4O7S3/c1-32(2,3)35-31(40)27-17-29-22(14-15-45-29)18-37(27)19-28(38)25(16-21-8-6-5-7-9-21)34-30(39)26(36-46(4,41)42)20-47(43,44)24-12-10-23(33)11-13-24/h5-13,22,25-29,36,38H,14-20H2,1-4H3,(H,34,39)(H,35,40)/t22-,25+,26-,27+,28-,29+/m1/s1
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Assay Description
The assay involves the use of a HIV-1 protease peptide substrate which has been modified to contain a biotin moiety on one side and a fluorescent rep...


Bioorg Med Chem Lett 5: 2897-902 (1995)


BindingDB Entry DOI: 10.7270/Q22F7KMG
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM630
PNG
((2R,4S)-2-[(R)-({[4-(dimethylamino)phenyl]methyl}c...)
Show SMILES CN(C)c1ccc(CNC(=O)[C@@H](NC(=O)c2ccccc2-c2ccccc2)[C@@H]2N[C@@H](C(=O)NCCNC(=O)[C@@H]3N[C@H](SC3(C)C)[C@H](NC(=O)c3ccccc3-c3ccccc3)C(=O)NCc3ccc(cc3)N(C)C)C(C)(C)S2)cc1
Show InChI InChI=1S/C62H72N10O6S2/c1-61(2)51(69-59(79-61)49(55(75)65-37-39-27-31-43(32-28-39)71(5)6)67-53(73)47-25-17-15-23-45(47)41-19-11-9-12-20-41)57(77)63-35-36-64-58(78)52-62(3,4)80-60(70-52)50(56(76)66-38-40-29-33-44(34-30-40)72(7)8)68-54(74)48-26-18-16-24-46(48)42-21-13-10-14-22-42/h9-34,49-52,59-60,69-70H,35-38H2,1-8H3,(H,63,77)(H,64,78)(H,65,75)(H,66,76)(H,67,73)(H,68,74)/t49-,50-,51+,52+,59-,60-/m1/s1
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Assay Description
IC50 values were obtained by assaying the enzyme against the synthetic substrate peptide KQGTVSFNFPQIT, which was tritiated at the proline residue, a...


J Med Chem 36: 3120-8 (1993)


Article DOI: 10.1021/jm00073a011
BindingDB Entry DOI: 10.7270/Q24F1NXP
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM519
PNG
((2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarba...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
Show InChI InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33+/m0/s1
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Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. The products were analyzed by usi...


J Med Chem 36: 2300-10 (1993)


Article DOI: 10.1021/jm00068a006
BindingDB Entry DOI: 10.7270/Q28G8HX8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1031
PNG
(CHEMBL265514 | Hydroxyethylene dipeptide isostere ...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](C\C=C\c1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C35H42N2O5/c1-35(2,3)42-34(41)36-29(21-25-15-8-5-9-16-25)30(38)23-27(19-12-17-24-13-6-4-7-14-24)33(40)37-32-28-20-11-10-18-26(28)22-31(32)39/h4-18,20,27,29-32,38-39H,19,21-23H2,1-3H3,(H,36,41)(H,37,40)/b17-12+/t27-,29+,30+,31-,32+/m1/s1
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Assay Description
Assay of HIV protease inhibition was performed by peptide cleavage using the substrate Val-Ser-Gln-Asn-beta-naphthylalanine*Pro-Ile-Val. Products of ...


J Med Chem 35: 1702-9 (1992)


Article DOI: 10.1021/jm00088a004
BindingDB Entry DOI: 10.7270/Q2N877ZC
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1030
PNG
(CHEMBL296115 | L-685,434 | Urethane deriv. 1 | ter...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C33H40N2O5/c1-33(2,3)40-32(39)34-27(19-23-14-8-5-9-15-23)28(36)21-25(18-22-12-6-4-7-13-22)31(38)35-30-26-17-11-10-16-24(26)20-29(30)37/h4-17,25,27-30,36-37H,18-21H2,1-3H3,(H,34,39)(H,35,38)/t25-,27+,28+,29-,30+/m1/s1
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Assay Description
Assay of HIV protease inhibition was performed by peptide cleavage using the substrate Val-Ser-Gln-Asn-beta-naphthylalanine*Pro-Ile-Val. Products of ...


J Med Chem 35: 1702-9 (1992)


Article DOI: 10.1021/jm00088a004
BindingDB Entry DOI: 10.7270/Q2N877ZC
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM753
PNG
(Hydroxyethylene deriv. 4 | Hydroxyethylene dipepti...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C\C=C\c1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C41H54N4O6/c1-28(2)24-35(39(49)43-34(37(42)47)26-31-20-13-8-14-21-31)44-38(48)32(23-15-22-29-16-9-6-10-17-29)27-36(46)33(25-30-18-11-7-12-19-30)45-40(50)51-41(3,4)5/h6-22,28,32-36,46H,23-27H2,1-5H3,(H2,42,47)(H,43,49)(H,44,48)(H,45,50)/b22-15+/t32-,33+,34+,35+,36+/m1/s1
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UniProtKB/TrEMBL

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n/an/a 0.230n/an/an/an/a5.530



Merck Research Laboratories



Assay Description
Assay of HIV protease inhibition was performed by peptide cleavage using the substrate Val-Ser-Gln-Asn-beta-naphthylalanine*Pro-Ile-Val. Products of ...


J Med Chem 35: 1702-9 (1992)


Article DOI: 10.1021/jm00088a004
BindingDB Entry DOI: 10.7270/Q2N877ZC
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9304
PNG
((3S,4aS,8aS)-2-[(2R,3S)-3-[(2S)-2-{[3-amino-6-chlo...)
Show SMILES CN(C)c1nc(N)c(nc1Cl)C(=O)N[C@@H]([C@H]1CCOC1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
Show InChI InChI=1S/C37H55ClN8O5/c1-37(2,3)44-34(48)27-18-23-13-9-10-14-24(23)19-46(27)20-28(47)26(17-22-11-7-6-8-12-22)40-35(49)29(25-15-16-51-21-25)42-36(50)30-32(39)43-33(45(4)5)31(38)41-30/h6-8,11-12,23-29,47H,9-10,13-21H2,1-5H3,(H2,39,43)(H,40,49)(H,42,50)(H,44,48)/t23-,24+,25-,26-,27-,28+,29-/m0/s1
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n/an/a 0.240n/an/an/an/a5.530



Merck Research Laboratories



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. The products were analyzed by usi...


J Med Chem 36: 2300-10 (1993)


Article DOI: 10.1021/jm00068a006
BindingDB Entry DOI: 10.7270/Q28G8HX8
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9618
PNG
((S)-N-(1S,2R)-[3-[2-[[1,1-Dimethylethyl)amino]carb...)
Show SMILES CC(=O)N[C@H](CS(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)Cc1ccccc1C(=O)NC(C)(C)C
Show InChI InChI=1S/C35H40N4O5S/c1-23(40)36-30(22-45(44)32-19-18-25-14-9-11-17-28(25)37-32)34(43)38-29(20-24-12-6-5-7-13-24)31(41)21-26-15-8-10-16-27(26)33(42)39-35(2,3)4/h5-19,29-31,41H,20-22H2,1-4H3,(H,36,40)(H,38,43)(H,39,42)/t29-,30+,31+,45?/m0/s1
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n/an/a 0.25n/an/an/an/a5.537



Lilly Research Laboratories



Assay Description
The assay involves the use of a HIV-1 protease peptide substrate which has been modified to contain a biotin moiety on one side and a fluorescent rep...


J Med Chem 39: 96-108 (1996)


Article DOI: 10.1021/jm950576c
BindingDB Entry DOI: 10.7270/Q23R0R3K
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1040
PNG
(CHEMBL296484 | Hydroxyethylene dipeptide isostere ...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccc(cc1)C(F)(F)F)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C34H39F3N2O5/c1-33(2,3)44-32(43)38-27(18-21-9-5-4-6-10-21)28(40)20-24(17-22-13-15-25(16-14-22)34(35,36)37)31(42)39-30-26-12-8-7-11-23(26)19-29(30)41/h4-16,24,27-30,40-41H,17-20H2,1-3H3,(H,38,43)(H,39,42)/t24-,27+,28+,29-,30+/m1/s1
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n/an/a 0.260n/an/an/an/a5.530



Merck Research Laboratories



Assay Description
Assay of HIV protease inhibition was performed by peptide cleavage using the substrate Val-Ser-Gln-Asn-beta-naphthylalanine*Pro-Ile-Val. Products of ...


J Med Chem 35: 1702-9 (1992)


Article DOI: 10.1021/jm00088a004
BindingDB Entry DOI: 10.7270/Q2N877ZC
More data for this
Ligand-Target Pair
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