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Compile Data Set for Download or QSAR

Found 75 hits with Last Name = 'wu' and Initial = 'bw'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM9665
PNG
(2-(4-{2-[(1-ethylcyclopentyl)(2-hydroxyethyl)carba...)
Show SMILES CCC1(CCCC1)N(CCO)C(=O)c1ccccc1CCC(O)Cc1ccc(C)cc1C(=O)N(CCO)C1(CCCC1)c1ccccc1
Show InChI InChI=1S/C41H54N2O5/c1-3-40(21-9-10-22-40)42(25-27-44)38(47)36-16-8-7-13-32(36)19-20-35(46)30-33-18-17-31(2)29-37(33)39(48)43(26-28-45)41(23-11-12-24-41)34-14-5-4-6-15-34/h4-8,13-18,29,35,44-46H,3,9-12,19-28,30H2,1-2H3
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0.400n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.



Assay Description
Protease activity was measured by continuous chromogenic assay. The chromogenic peptide His-Lys-Ala-Arg-Val-Leu-(p-NO2-Phe)-Glu-Ala-Nleu-Ser was use...


J Med Chem 39: 2795-811 (1996)


Article DOI: 10.1021/jm960092w
BindingDB Entry DOI: 10.7270/Q2028PRG
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM519
PNG
((2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarba...)
Show SMILES [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc3ccccc3n1)[C@@H](C2)C(=O)NC(C)(C)C |r|
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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0.900 -53.7n/an/an/an/an/a5.637



Agouron Pharmaceuticals, Inc.



Assay Description
Protease activity was measured by continuous chromogenic assay. The chromogenic peptide His-Lys-Ala-Arg-Val-Leu-(p-NO2-Phe)-Glu-Ala-Nleu-Ser was use...


J Med Chem 39: 2795-811 (1996)


Article DOI: 10.1021/jm960092w
BindingDB Entry DOI: 10.7270/Q2028PRG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM3414
PNG
((2S)-N-[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]-...)
Show SMILES CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1 |r|
Show InChI InChI=1S/C35H39N5O5/c1-35(2,3)40-32(43)25-15-9-7-14-24(25)20-30(41)28(19-22-11-5-4-6-12-22)38-34(45)29(21-31(36)42)39-33(44)27-18-17-23-13-8-10-16-26(23)37-27/h4-18,28-30,41H,19-21H2,1-3H3,(H2,36,42)(H,38,45)(H,39,44)(H,40,43)/t28-,29-,30+/m0/s1
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2 -51.6n/an/an/an/an/a5.637



Agouron Pharmaceuticals, Inc.



Assay Description
Protease activity was measured by continuous chromogenic assay. The chromogenic peptide His-Lys-Ala-Arg-Val-Leu-(p-NO2-Phe)-Glu-Ala-Nleu-Ser was use...


J Med Chem 39: 2795-811 (1996)


Article DOI: 10.1021/jm960092w
BindingDB Entry DOI: 10.7270/Q2028PRG
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM3425
PNG
(5-chloro-2-(4-{2-[(1-ethylcyclopentyl)(2-hydroxyet...)
Show SMILES CCC1(CCCC1)N(CCO)C(=O)c1ccccc1CCC(O)Cc1ccc(Cl)cc1C(=O)N(CCO)C(C)(C)c1ccccc1
Show InChI InChI=1S/C38H49ClN2O5/c1-4-38(20-10-11-21-38)41(23-25-43)35(45)33-15-9-8-12-28(33)17-19-32(44)26-29-16-18-31(39)27-34(29)36(46)40(22-24-42)37(2,3)30-13-6-5-7-14-30/h5-9,12-16,18,27,32,42-44H,4,10-11,17,19-26H2,1-3H3
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2n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.



Assay Description
Protease activity was measured by continuous chromogenic assay. The chromogenic peptide His-Lys-Ala-Arg-Val-Leu-(p-NO2-Phe)-Glu-Ala-Nleu-Ser was use...


J Med Chem 39: 2795-811 (1996)


Article DOI: 10.1021/jm960092w
BindingDB Entry DOI: 10.7270/Q2028PRG
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM9674
PNG
(2-(4-{2-[(1-ethylcyclopentyl)(2-hydroxyethyl)carba...)
Show SMILES CCC1(CCCC1)N(CCO)C(=O)c1ccccc1CCC(O)Cc1ccc(C)cc1C(=O)N(CCO)C(C)(C)c1ccc(OCc2cccnc2)cc1
Show InChI InChI=1S/C45H57N3O6/c1-5-45(22-8-9-23-45)48(26-28-50)42(52)40-13-7-6-12-35(40)16-19-38(51)30-36-15-14-33(2)29-41(36)43(53)47(25-27-49)44(3,4)37-17-20-39(21-18-37)54-32-34-11-10-24-46-31-34/h6-7,10-15,17-18,20-21,24,29,31,38,49-51H,5,8-9,16,19,22-23,25-28,30,32H2,1-4H3
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2n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.



Assay Description
Protease activity was measured by continuous chromogenic assay. The chromogenic peptide His-Lys-Ala-Arg-Val-Leu-(p-NO2-Phe)-Glu-Ala-Nleu-Ser was use...


J Med Chem 39: 2795-811 (1996)


Article DOI: 10.1021/jm960092w
BindingDB Entry DOI: 10.7270/Q2028PRG
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM50061307
PNG
(AG-1254 | CHEMBL128696 | N-[(1R,2R)-3-(2-tert-Buty...)
Show SMILES Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccc2ccccc2c1)[C@H](O)Cc1ccccc1C(=O)NC(C)(C)C
Show InChI InChI=1S/C33H36N2O4S/c1-21-26(14-9-15-29(21)36)31(38)34-28(20-40-25-17-16-22-10-5-6-11-23(22)18-25)30(37)19-24-12-7-8-13-27(24)32(39)35-33(2,3)4/h5-18,28,30,36-37H,19-20H2,1-4H3,(H,34,38)(H,35,39)/t28-,30+/m0/s1
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3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity HIV-1 protease enzyme


Bioorg Med Chem Lett 5: 727-732 (1995)


Article DOI: 10.1016/0960-894X(95)00103-Z
BindingDB Entry DOI: 10.7270/Q29S1R0T
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM9669
PNG
(N-(1-Ethylcyclopentyl)-2-[4-[2-[(2,2-dimethyl[1,3]...)
Show SMILES CCC1(CCCC1)N(CCO)C(=O)c1ccccc1CCC(O)Cc1ccc(C)cc1C(=O)N(CC1COC(C)(C)OC1)C(C)(C)c1ccccc1
Show InChI InChI=1S/C44H60N2O6/c1-7-44(23-13-14-24-44)45(25-26-47)40(49)38-18-12-11-15-34(38)21-22-37(48)28-35-20-19-32(2)27-39(35)41(50)46(29-33-30-51-43(5,6)52-31-33)42(3,4)36-16-9-8-10-17-36/h8-12,15-20,27,33,37,47-48H,7,13-14,21-26,28-31H2,1-6H3
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4n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.



Assay Description
Protease activity was measured by continuous chromogenic assay. The chromogenic peptide His-Lys-Ala-Arg-Val-Leu-(p-NO2-Phe)-Glu-Ala-Nleu-Ser was use...


J Med Chem 39: 2795-811 (1996)


Article DOI: 10.1021/jm960092w
BindingDB Entry DOI: 10.7270/Q2028PRG
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM50286713
PNG
(3,5-Diamino-N-[(1R,2R)-3-(2-tert-butylcarbamoyl-ph...)
Show SMILES Cc1c(N)cc(N)cc1C(=O)N[C@@H](CSc1ccc2ccccc2c1)[C@H](O)Cc1ccccc1C(=O)NC(C)(C)C
Show InChI InChI=1S/C33H38N4O3S/c1-20-27(17-24(34)18-28(20)35)31(39)36-29(19-41-25-14-13-21-9-5-6-10-22(21)15-25)30(38)16-23-11-7-8-12-26(23)32(40)37-33(2,3)4/h5-15,17-18,29-30,38H,16,19,34-35H2,1-4H3,(H,36,39)(H,37,40)/t29-,30+/m0/s1
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5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity HIV-1 protease enzyme


Bioorg Med Chem Lett 5: 727-732 (1995)


Article DOI: 10.1016/0960-894X(95)00103-Z
BindingDB Entry DOI: 10.7270/Q29S1R0T
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM9666
PNG
(2-(4-{2-[(1-ethylcyclopentyl)(2-hydroxyethyl)carba...)
Show SMILES CCCC(CC)(CC)N(CCO)C(=O)c1cc(C)ccc1CC(O)CCc1ccccc1C(=O)N(CCO)C1(CC)CCCC1
Show InChI InChI=1S/C38H58N2O5/c1-6-20-37(7-2,8-3)39(23-25-41)36(45)34-27-29(5)16-17-31(34)28-32(43)19-18-30-14-10-11-15-33(30)35(44)40(24-26-42)38(9-4)21-12-13-22-38/h10-11,14-17,27,32,41-43H,6-9,12-13,18-26,28H2,1-5H3
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6n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.



Assay Description
Protease activity was measured by continuous chromogenic assay. The chromogenic peptide His-Lys-Ala-Arg-Val-Leu-(p-NO2-Phe)-Glu-Ala-Nleu-Ser was use...


J Med Chem 39: 2795-811 (1996)


Article DOI: 10.1021/jm960092w
BindingDB Entry DOI: 10.7270/Q2028PRG
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM9673
PNG
(2-(4-{2-[(1-ethylcyclopentyl)(2-hydroxyethyl)carba...)
Show SMILES CCC1(CCCC1)N(CCO)C(=O)c1ccccc1CCC(O)Cc1ccc(C)cc1C(=O)N(CCO)C(C)(C)c1ccc(O)cc1
Show InChI InChI=1S/C39H52N2O6/c1-5-39(20-8-9-21-39)41(23-25-43)36(46)34-11-7-6-10-29(34)14-17-33(45)27-30-13-12-28(2)26-35(30)37(47)40(22-24-42)38(3,4)31-15-18-32(44)19-16-31/h6-7,10-13,15-16,18-19,26,33,42-45H,5,8-9,14,17,20-25,27H2,1-4H3
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6n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.



Assay Description
Protease activity was measured by continuous chromogenic assay. The chromogenic peptide His-Lys-Ala-Arg-Val-Leu-(p-NO2-Phe)-Glu-Ala-Nleu-Ser was use...


J Med Chem 39: 2795-811 (1996)


Article DOI: 10.1021/jm960092w
BindingDB Entry DOI: 10.7270/Q2028PRG
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM9664
PNG
(2-(4-{2-[(1-ethylcyclopentyl)(2-hydroxyethyl)carba...)
Show SMILES CCC1(CCCC1)N(CCO)C(=O)c1ccccc1CCC(O)Cc1ccc(C)cc1C(=O)N(CCO)C(C)(C)c1ccccc1
Show InChI InChI=1S/C39H52N2O5/c1-5-39(21-11-12-22-39)41(24-26-43)36(45)34-16-10-9-13-30(34)19-20-33(44)28-31-18-17-29(2)27-35(31)37(46)40(23-25-42)38(3,4)32-14-7-6-8-15-32/h6-10,13-18,27,33,42-44H,5,11-12,19-26,28H2,1-4H3
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8n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.



Assay Description
Protease activity was measured by continuous chromogenic assay. The chromogenic peptide His-Lys-Ala-Arg-Val-Leu-(p-NO2-Phe)-Glu-Ala-Nleu-Ser was use...


J Med Chem 39: 2795-811 (1996)


Article DOI: 10.1021/jm960092w
BindingDB Entry DOI: 10.7270/Q2028PRG
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM9675
PNG
(2-(4-{2-[(1-ethylcyclopentyl)(2-hydroxyethyl)carba...)
Show SMILES CCC1(CCCC1)N(CCO)C(=O)c1ccccc1CCC(O)Cc1ccc(C)cc1C(=O)N(CCO)C(C)(C)c1ccc(OCCN2CCOCC2)cc1
Show InChI InChI=1S/C45H63N3O7/c1-5-45(20-8-9-21-45)48(23-28-50)42(52)40-11-7-6-10-35(40)14-17-38(51)33-36-13-12-34(2)32-41(36)43(53)47(22-27-49)44(3,4)37-15-18-39(19-16-37)55-31-26-46-24-29-54-30-25-46/h6-7,10-13,15-16,18-19,32,38,49-51H,5,8-9,14,17,20-31,33H2,1-4H3
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9n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.



Assay Description
Protease activity was measured by continuous chromogenic assay. The chromogenic peptide His-Lys-Ala-Arg-Val-Leu-(p-NO2-Phe)-Glu-Ala-Nleu-Ser was use...


J Med Chem 39: 2795-811 (1996)


Article DOI: 10.1021/jm960092w
BindingDB Entry DOI: 10.7270/Q2028PRG
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM9670
PNG
(2-(4-{2-[(1-ethylcyclopentyl)(2-hydroxyethyl)carba...)
Show SMILES CCC1(CCCC1)N(CCO)C(=O)c1ccccc1CCC(O)Cc1ccc(C)cc1C(=O)N(CC(CO)CO)C(C)(C)c1ccccc1
Show InChI InChI=1S/C41H56N2O6/c1-5-41(21-11-12-22-41)42(23-24-44)38(48)36-16-10-9-13-32(36)19-20-35(47)26-33-18-17-30(2)25-37(33)39(49)43(27-31(28-45)29-46)40(3,4)34-14-7-6-8-15-34/h6-10,13-18,25,31,35,44-47H,5,11-12,19-24,26-29H2,1-4H3
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10n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.



Assay Description
Protease activity was measured by continuous chromogenic assay. The chromogenic peptide His-Lys-Ala-Arg-Val-Leu-(p-NO2-Phe)-Glu-Ala-Nleu-Ser was use...


J Med Chem 39: 2795-811 (1996)


Article DOI: 10.1021/jm960092w
BindingDB Entry DOI: 10.7270/Q2028PRG
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM9672
PNG
(1-[2-[N-(alpha,alpha-Dimethylbenzyl)-N-(3,4-dihydr...)
Show SMILES CCC1(CCCC1)N(CCO)C(=O)c1ccccc1CCC(O)Cc1ccc(C)cc1C(=O)N(CCC(O)CO)C(C)(C)c1ccccc1 |w:36.39|
Show InChI InChI=1S/C41H56N2O6/c1-5-41(22-11-12-23-41)43(25-26-44)38(48)36-16-10-9-13-31(36)19-20-34(46)28-32-18-17-30(2)27-37(32)39(49)42(24-21-35(47)29-45)40(3,4)33-14-7-6-8-15-33/h6-10,13-18,27,34-35,44-47H,5,11-12,19-26,28-29H2,1-4H3
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10n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.



Assay Description
Protease activity was measured by continuous chromogenic assay. The chromogenic peptide His-Lys-Ala-Arg-Val-Leu-(p-NO2-Phe)-Glu-Ala-Nleu-Ser was use...


J Med Chem 39: 2795-811 (1996)


Article DOI: 10.1021/jm960092w
BindingDB Entry DOI: 10.7270/Q2028PRG
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM50286699
PNG
(AG-1309 | CHEMBL162065 | N-[(1R,2R)-3-(2-tert-Buty...)
Show SMILES CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](CSc1ccc2ccccc2c1)NC(=O)c1cccc(O)c1Cl
Show InChI InChI=1S/C32H33ClN2O4S/c1-32(2,3)35-31(39)24-12-7-6-11-22(24)18-28(37)26(34-30(38)25-13-8-14-27(36)29(25)33)19-40-23-16-15-20-9-4-5-10-21(20)17-23/h4-17,26,28,36-37H,18-19H2,1-3H3,(H,34,38)(H,35,39)/t26-,28+/m0/s1
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15n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity HIV-1 protease enzyme


Bioorg Med Chem Lett 5: 727-732 (1995)


Article DOI: 10.1016/0960-894X(95)00103-Z
BindingDB Entry DOI: 10.7270/Q29S1R0T
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM50286705
PNG
(3-Amino-N-[(1R,2R)-3-(2-tert-butylcarbamoyl-phenyl...)
Show SMILES CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](CSc1ccc2ccccc2c1)NC(=O)c1cccc(N)c1Cl
Show InChI InChI=1S/C32H34ClN3O3S/c1-32(2,3)36-31(39)24-12-7-6-11-22(24)18-28(37)27(35-30(38)25-13-8-14-26(34)29(25)33)19-40-23-16-15-20-9-4-5-10-21(20)17-23/h4-17,27-28,37H,18-19,34H2,1-3H3,(H,35,38)(H,36,39)/t27-,28+/m0/s1
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16n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity HIV-1 protease enzyme


Bioorg Med Chem Lett 5: 727-732 (1995)


Article DOI: 10.1016/0960-894X(95)00103-Z
BindingDB Entry DOI: 10.7270/Q29S1R0T
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM50286701
PNG
(5-Amino-N-[(1R,2R)-3-(2-tert-butylcarbamoyl-phenyl...)
Show SMILES Cc1ccc(N)cc1C(=O)N[C@@H](CSc1ccc2ccccc2c1)[C@H](O)Cc1ccccc1C(=O)NC(C)(C)C
Show InChI InChI=1S/C33H37N3O3S/c1-21-13-15-25(34)19-28(21)31(38)35-29(20-40-26-16-14-22-9-5-6-10-23(22)17-26)30(37)18-24-11-7-8-12-27(24)32(39)36-33(2,3)4/h5-17,19,29-30,37H,18,20,34H2,1-4H3,(H,35,38)(H,36,39)/t29-,30+/m0/s1
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17n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity HIV-1 protease enzyme


Bioorg Med Chem Lett 5: 727-732 (1995)


Article DOI: 10.1016/0960-894X(95)00103-Z
BindingDB Entry DOI: 10.7270/Q29S1R0T
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM903
PNG
(C-terminal inhibitor 1 | methyl (2S)-2-[(2S)-2-[(4...)
Show SMILES COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)N)C(C)C)C(C)C |r|
Show InChI InChI=1S/C29H47N5O7/c1-16(2)24(28(39)34-25(17(3)4)29(40)41-7)33-23(36)14-13-22(35)21(15-20-11-9-8-10-12-20)32-27(38)19(6)31-26(37)18(5)30/h8-12,16-19,21-22,24-25,35H,13-15,30H2,1-7H3,(H,31,37)(H,32,38)(H,33,36)(H,34,39)/t18-,19-,21-,22-,24-,25-/m0/s1
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18 -46.0n/an/an/an/an/a5.537



Agouron Pharmaceuticals, Inc.



Assay Description
Protease activity was measured by continuous chromogenic assay. The chromogenic peptide His-Lys-Ala-Arg-Val-Leu- (p-NO2-Phe)-Glu-Ala-Nleu-Ser (Bache...


J Med Chem 37: 2274-84 (1994)


Article DOI: 10.1021/jm00041a005
BindingDB Entry DOI: 10.7270/Q29021XP
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM9663
PNG
(2-(2-hydroxy-4-{2-[(2-hydroxyethyl)(2-phenylpropan...)
Show SMILES Cc1ccc(CC(O)CCc2ccccc2C(=O)N(CCO)C(C)(C)c2ccccc2)c(c1)C(=O)N(CCO)C(C)(C)c1ccccc1
Show InChI InChI=1S/C41H50N2O5/c1-30-20-21-32(37(28-30)39(48)43(25-27-45)41(4,5)34-17-10-7-11-18-34)29-35(46)23-22-31-14-12-13-19-36(31)38(47)42(24-26-44)40(2,3)33-15-8-6-9-16-33/h6-21,28,35,44-46H,22-27,29H2,1-5H3
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18n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.



Assay Description
Protease activity was measured by continuous chromogenic assay. The chromogenic peptide His-Lys-Ala-Arg-Val-Leu-(p-NO2-Phe)-Glu-Ala-Nleu-Ser was use...


J Med Chem 39: 2795-811 (1996)


Article DOI: 10.1021/jm960092w
BindingDB Entry DOI: 10.7270/Q2028PRG
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM3423
PNG
(2-(3-hydroxy-4-{2-[(2-hydroxyethyl)(2-phenylpropan...)
Show SMILES CC(C)(N(CCO)C(=O)c1ccccc1CCC(O)Cc1ccccc1C(=O)N(CCO)C(C)(C)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C40H48N2O5/c1-39(2,32-17-7-5-8-18-32)41(25-27-43)37(46)35-21-13-11-15-30(35)23-24-34(45)29-31-16-12-14-22-36(31)38(47)42(26-28-44)40(3,4)33-19-9-6-10-20-33/h5-22,34,43-45H,23-29H2,1-4H3
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21 -45.6n/an/an/an/an/a5.637



Agouron Pharmaceuticals, Inc.



Assay Description
Protease activity was measured by continuous chromogenic assay. The chromogenic peptide His-Lys-Ala-Arg-Val-Leu-(p-NO2-Phe)-Glu-Ala-Nleu-Ser was use...


J Med Chem 39: 2795-811 (1996)


Article DOI: 10.1021/jm960092w
BindingDB Entry DOI: 10.7270/Q2028PRG
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM50061308
PNG
((3S,4aS,8aS)-2-[(2R,3S)-2-Hydroxy-3-(3-hydroxy-2-m...)
Show SMILES Cc1c(O)cccc1C(=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/C32H45N3O4/c1-21-25(15-10-16-28(21)36)30(38)33-26(17-22-11-6-5-7-12-22)29(37)20-35-19-24-14-9-8-13-23(24)18-27(35)31(39)34-32(2,3)4/h5-7,10-12,15-16,23-24,26-27,29,36-37H,8-9,13-14,17-20H2,1-4H3,(H,33,38)(H,34,39)/t23-,24+,26-,27-,29+/m0/s1
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21n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity HIV-1 protease enzyme


Bioorg Med Chem Lett 5: 727-732 (1995)


Article DOI: 10.1016/0960-894X(95)00103-Z
BindingDB Entry DOI: 10.7270/Q29S1R0T
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM50286703
PNG
(1,2,3,4-Tetrahydro-quinoline-5-carboxylic acid [(1...)
Show SMILES CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](CSc1ccc2ccccc2c1)NC(=O)c1cccc2NCCCc12
Show InChI InChI=1S/C35H39N3O3S/c1-35(2,3)38-34(41)27-13-7-6-12-25(27)21-32(39)31(22-42-26-18-17-23-10-4-5-11-24(23)20-26)37-33(40)29-14-8-16-30-28(29)15-9-19-36-30/h4-8,10-14,16-18,20,31-32,36,39H,9,15,19,21-22H2,1-3H3,(H,37,40)(H,38,41)/t31-,32+/m0/s1
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24n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity HIV-1 protease enzyme


Bioorg Med Chem Lett 5: 727-732 (1995)


Article DOI: 10.1016/0960-894X(95)00103-Z
BindingDB Entry DOI: 10.7270/Q29S1R0T
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM908
PNG
((2S)-N-[(2S,3S)-3-hydroxy-5-({1H-indol-2-yl[3-(tri...)
Show SMILES NC(=O)C[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CCC(=O)NC(c1cc2ccccc2[nH]1)c1cccc(c1)C(F)(F)F |r|
Show InChI InChI=1S/C42H39F3N6O5/c43-42(44,45)29-14-8-13-28(22-29)39(34-23-27-12-5-7-16-31(27)48-34)51-38(54)20-19-36(52)33(21-25-9-2-1-3-10-25)49-41(56)35(24-37(46)53)50-40(55)32-18-17-26-11-4-6-15-30(26)47-32/h1-18,22-23,33,35-36,39,48,52H,19-21,24H2,(H2,46,53)(H,49,56)(H,50,55)(H,51,54)/t33-,35-,36-,39?/m0/s1
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33 -44.4n/an/an/an/an/a5.537



Agouron Pharmaceuticals, Inc.



Assay Description
Protease activity was measured by continuous chromogenic assay. The chromogenic peptide His-Lys-Ala-Arg-Val-Leu- (p-NO2-Phe)-Glu-Ala-Nleu-Ser (Bache...


J Med Chem 37: 2274-84 (1994)


Article DOI: 10.1021/jm00041a005
BindingDB Entry DOI: 10.7270/Q29021XP
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM50286709
PNG
(3-Amino-2-bromo-N-[(1R,2R)-3-(2-tert-butylcarbamoy...)
Show SMILES CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](CSc1ccc2ccccc2c1)NC(=O)c1cccc(N)c1Br
Show InChI InChI=1S/C32H34BrN3O3S/c1-32(2,3)36-31(39)24-12-7-6-11-22(24)18-28(37)27(35-30(38)25-13-8-14-26(34)29(25)33)19-40-23-16-15-20-9-4-5-10-21(20)17-23/h4-17,27-28,37H,18-19,34H2,1-3H3,(H,35,38)(H,36,39)/t27-,28+/m0/s1
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33n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity HIV-1 protease enzyme


Bioorg Med Chem Lett 5: 727-732 (1995)


Article DOI: 10.1016/0960-894X(95)00103-Z
BindingDB Entry DOI: 10.7270/Q29S1R0T
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM9667
PNG
(2-(4-{2-[(1-ethylcyclopentyl)(2-hydroxyethyl)carba...)
Show SMILES CCC1(CCCC1)N(CCO)C(=O)c1ccccc1CCC(O)Cc1ccc(C)cc1C(=O)N(CCO)C(C)(C)C1CCOCC1
Show InChI InChI=1S/C38H56N2O6/c1-5-38(18-8-9-19-38)40(21-23-42)35(44)33-11-7-6-10-29(33)14-15-32(43)27-30-13-12-28(2)26-34(30)36(45)39(20-22-41)37(3,4)31-16-24-46-25-17-31/h6-7,10-13,26,31-32,41-43H,5,8-9,14-25,27H2,1-4H3
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35n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.



Assay Description
Protease activity was measured by continuous chromogenic assay. The chromogenic peptide His-Lys-Ala-Arg-Val-Leu-(p-NO2-Phe)-Glu-Ala-Nleu-Ser was use...


J Med Chem 39: 2795-811 (1996)


Article DOI: 10.1021/jm960092w
BindingDB Entry DOI: 10.7270/Q2028PRG
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM909
PNG
((2S)-N-[(2S,3S)-3-hydroxy-5-{[1H-indol-2-yl(3-meth...)
Show SMILES Cc1cccc(c1)C(NC(=O)CC[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)c1cc2ccccc2[nH]1 |r|
Show InChI InChI=1S/C42H42N6O5/c1-26-10-9-15-30(22-26)40(35-24-29-14-6-8-17-32(29)45-35)48-39(51)21-20-37(49)34(23-27-11-3-2-4-12-27)46-42(53)36(25-38(43)50)47-41(52)33-19-18-28-13-5-7-16-31(28)44-33/h2-19,22,24,34,36-37,40,45,49H,20-21,23,25H2,1H3,(H2,43,50)(H,46,53)(H,47,52)(H,48,51)/t34-,36-,37-,40?/m0/s1
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39 -44.0n/an/an/an/an/a5.537



Agouron Pharmaceuticals, Inc.



Assay Description
Protease activity was measured by continuous chromogenic assay. The chromogenic peptide His-Lys-Ala-Arg-Val-Leu- (p-NO2-Phe)-Glu-Ala-Nleu-Ser (Bache...


J Med Chem 37: 2274-84 (1994)


Article DOI: 10.1021/jm00041a005
BindingDB Entry DOI: 10.7270/Q29021XP
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM907
PNG
((2S)-N-[(2S,3S)-3-hydroxy-5-{[1H-indol-2-yl(phenyl...)
Show SMILES NC(=O)C[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CCC(=O)NC(c1cc2ccccc2[nH]1)c1ccccc1 |r|
Show InChI InChI=1S/C41H40N6O5/c42-37(49)25-35(46-40(51)32-20-19-27-13-7-9-17-30(27)43-32)41(52)45-33(23-26-11-3-1-4-12-26)36(48)21-22-38(50)47-39(28-14-5-2-6-15-28)34-24-29-16-8-10-18-31(29)44-34/h1-20,24,33,35-36,39,44,48H,21-23,25H2,(H2,42,49)(H,45,52)(H,46,51)(H,47,50)/t33-,35-,36-,39?/m0/s1
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43 -43.7n/an/an/an/an/a5.537



Agouron Pharmaceuticals, Inc.



Assay Description
Protease activity was measured by continuous chromogenic assay. The chromogenic peptide His-Lys-Ala-Arg-Val-Leu- (p-NO2-Phe)-Glu-Ala-Nleu-Ser (Bache...


J Med Chem 37: 2274-84 (1994)


Article DOI: 10.1021/jm00041a005
BindingDB Entry DOI: 10.7270/Q29021XP
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM50286702
PNG
(3-Amino-N-[(1R,2R)-3-(2-tert-butylcarbamoyl-phenyl...)
Show SMILES Cc1c(N)cccc1C(=O)N[C@@H](CSc1ccc2ccccc2c1)[C@H](O)Cc1ccccc1C(=O)NC(C)(C)C
Show InChI InChI=1S/C33H37N3O3S/c1-21-26(14-9-15-28(21)34)31(38)35-29(20-40-25-17-16-22-10-5-6-11-23(22)18-25)30(37)19-24-12-7-8-13-27(24)32(39)36-33(2,3)4/h5-18,29-30,37H,19-20,34H2,1-4H3,(H,35,38)(H,36,39)/t29-,30+/m0/s1
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49n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity HIV-1 protease enzyme


Bioorg Med Chem Lett 5: 727-732 (1995)


Article DOI: 10.1016/0960-894X(95)00103-Z
BindingDB Entry DOI: 10.7270/Q29S1R0T
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM9671
PNG
(1-[2-[N-(alpha,alpha-dimethylbenzyl)-N-ethylcarbam...)
Show SMILES CCN(C(=O)c1ccccc1CC(O)CCc1ccccc1C(=O)N(CCO)C1(CC)CCCC1)C(C)(C)c1ccccc1
Show InChI InChI=1S/C38H50N2O4/c1-5-38(24-14-15-25-38)40(26-27-41)36(44)33-20-12-10-16-29(33)22-23-32(42)28-30-17-11-13-21-34(30)35(43)39(6-2)37(3,4)31-18-8-7-9-19-31/h7-13,16-21,32,41-42H,5-6,14-15,22-28H2,1-4H3
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51n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.



Assay Description
Protease activity was measured by continuous chromogenic assay. The chromogenic peptide His-Lys-Ala-Arg-Val-Leu-(p-NO2-Phe)-Glu-Ala-Nleu-Ser was use...


J Med Chem 39: 2795-811 (1996)


Article DOI: 10.1021/jm960092w
BindingDB Entry DOI: 10.7270/Q2028PRG
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM9662
PNG
(2-(4-{2-[tert-butyl(2-hydroxyethyl)carbamoyl]pheny...)
Show SMILES Cc1ccc(CC(O)CCc2ccccc2C(=O)N(CCO)C(C)(C)C)c(c1)C(=O)N(CCO)C(C)(C)c1ccccc1
Show InChI InChI=1S/C36H48N2O5/c1-26-16-17-28(32(24-26)34(43)38(21-23-40)36(5,6)29-13-8-7-9-14-29)25-30(41)19-18-27-12-10-11-15-31(27)33(42)37(20-22-39)35(2,3)4/h7-17,24,30,39-41H,18-23,25H2,1-6H3
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63n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.



Assay Description
Protease activity was measured by continuous chromogenic assay. The chromogenic peptide His-Lys-Ala-Arg-Val-Leu-(p-NO2-Phe)-Glu-Ala-Nleu-Ser was use...


J Med Chem 39: 2795-811 (1996)


Article DOI: 10.1021/jm960092w
BindingDB Entry DOI: 10.7270/Q2028PRG
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM9660
PNG
(2-(4-{2-[(3aR,7aR)-octahydro-1H-inden-3a-yl(2-hydr...)
Show SMILES [H][C@@]12CCC[C@@]1(CCCC2)N(CCO)C(=O)c1ccccc1CC(O)CCc1ccccc1C(=O)N(CCO)C(C)(C)C |r|
Show InChI InChI=1S/C35H50N2O5/c1-34(2,3)36(21-23-38)32(41)30-15-6-4-11-26(30)17-18-29(40)25-27-12-5-7-16-31(27)33(42)37(22-24-39)35-19-9-8-13-28(35)14-10-20-35/h4-7,11-12,15-16,28-29,38-40H,8-10,13-14,17-25H2,1-3H3/t28-,29?,35-/m1/s1
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64 -42.7n/an/an/an/an/a5.637



Agouron Pharmaceuticals, Inc.



Assay Description
Protease activity was measured by continuous chromogenic assay. The chromogenic peptide His-Lys-Ala-Arg-Val-Leu-(p-NO2-Phe)-Glu-Ala-Nleu-Ser was use...


J Med Chem 39: 2795-811 (1996)


Article DOI: 10.1021/jm960092w
BindingDB Entry DOI: 10.7270/Q2028PRG
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM3422
PNG
(N-tert-butyl-2-(3-hydroxy-4-{2-[(2-hydroxyethyl)(2...)
Show SMILES CC(C)(C)N(CCO)C(=O)c1ccccc1CCC(O)Cc1ccccc1C(=O)N(CCO)C(C)(C)c1ccccc1
Show InChI InChI=1S/C35H46N2O5/c1-34(2,3)36(21-23-38)32(41)30-17-11-9-13-26(30)19-20-29(40)25-27-14-10-12-18-31(27)33(42)37(22-24-39)35(4,5)28-15-7-6-8-16-28/h6-18,29,38-40H,19-25H2,1-5H3
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90 -41.8n/an/an/an/an/a5.637



Agouron Pharmaceuticals, Inc.



Assay Description
Protease activity was measured by continuous chromogenic assay. The chromogenic peptide His-Lys-Ala-Arg-Val-Leu-(p-NO2-Phe)-Glu-Ala-Nleu-Ser was use...


J Med Chem 39: 2795-811 (1996)


Article DOI: 10.1021/jm960092w
BindingDB Entry DOI: 10.7270/Q2028PRG
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM9656
PNG
(N-tert-Butyl-N-(2-hydroxyethyl)-2-[3-hydroxy-4-[2-...)
Show SMILES CCCC(CC)(CC)N(CCO)C(=O)c1ccccc1CC(O)CCc1ccccc1C(=O)N(CCO)C(C)(C)C
Show InChI InChI=1S/C34H52N2O5/c1-7-20-34(8-2,9-3)36(22-24-38)32(41)30-17-13-11-15-27(30)25-28(39)19-18-26-14-10-12-16-29(26)31(40)35(21-23-37)33(4,5)6/h10-17,28,37-39H,7-9,18-25H2,1-6H3
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110 -41.3n/an/an/an/an/a5.637



Agouron Pharmaceuticals, Inc.



Assay Description
Protease activity was measured by continuous chromogenic assay. The chromogenic peptide His-Lys-Ala-Arg-Val-Leu-(p-NO2-Phe)-Glu-Ala-Nleu-Ser was use...


J Med Chem 39: 2795-811 (1996)


Article DOI: 10.1021/jm960092w
BindingDB Entry DOI: 10.7270/Q2028PRG
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM50286711
PNG
(CHEMBL354231 | Quinoline-5-carboxylic acid [(1R,2R...)
Show SMILES CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](CSc1ccc2ccccc2c1)NC(=O)c1cccc2ncccc12
Show InChI InChI=1S/C35H35N3O3S/c1-35(2,3)38-34(41)27-13-7-6-12-25(27)21-32(39)31(22-42-26-18-17-23-10-4-5-11-24(23)20-26)37-33(40)29-14-8-16-30-28(29)15-9-19-36-30/h4-20,31-32,39H,21-22H2,1-3H3,(H,37,40)(H,38,41)/t31-,32+/m0/s1
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113n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity HIV-1 protease enzyme


Bioorg Med Chem Lett 5: 727-732 (1995)


Article DOI: 10.1016/0960-894X(95)00103-Z
BindingDB Entry DOI: 10.7270/Q29S1R0T
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM9659
PNG
(N-tert-Butyl-N-(2-hydroxyethyl)-2-[3-hydroxy-4-[2-...)
Show SMILES CC(C)(C)N(CCO)C(=O)c1ccccc1CCC(O)Cc1ccccc1C(=O)N(CCO)C(C)(C)c1ccc2ccccc2c1
Show InChI InChI=1S/C39H48N2O5/c1-38(2,3)40(22-24-42)36(45)34-16-10-8-13-29(34)19-21-33(44)27-31-15-9-11-17-35(31)37(46)41(23-25-43)39(4,5)32-20-18-28-12-6-7-14-30(28)26-32/h6-18,20,26,33,42-44H,19,21-25,27H2,1-5H3
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145 -40.6n/an/an/an/an/a5.637



Agouron Pharmaceuticals, Inc.



Assay Description
Protease activity was measured by continuous chromogenic assay. The chromogenic peptide His-Lys-Ala-Arg-Val-Leu-(p-NO2-Phe)-Glu-Ala-Nleu-Ser was use...


J Med Chem 39: 2795-811 (1996)


Article DOI: 10.1021/jm960092w
BindingDB Entry DOI: 10.7270/Q2028PRG
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM9661
PNG
(N-tert-Butyl-N-(2-hydroxyethyl)-4-methyl-2-[3-hydr...)
Show SMILES Cc1ccc(CCC(O)Cc2ccccc2C(=O)N(CCO)C(C)(C)c2ccccc2)c(c1)C(=O)N(CCO)C(C)(C)C
Show InChI InChI=1S/C36H48N2O5/c1-26-16-17-27(32(24-26)34(43)37(20-22-39)35(2,3)4)18-19-30(41)25-28-12-10-11-15-31(28)33(42)38(21-23-40)36(5,6)29-13-8-7-9-14-29/h7-17,24,30,39-41H,18-23,25H2,1-6H3
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150 -40.5n/an/an/an/an/a5.637



Agouron Pharmaceuticals, Inc.



Assay Description
Protease activity was measured by continuous chromogenic assay. The chromogenic peptide His-Lys-Ala-Arg-Val-Leu-(p-NO2-Phe)-Glu-Ala-Nleu-Ser was use...


J Med Chem 39: 2795-811 (1996)


Article DOI: 10.1021/jm960092w
BindingDB Entry DOI: 10.7270/Q2028PRG
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM50286710
PNG
(1H-Indole-4-carboxylic acid [(1R,2R)-3-(2-tert-but...)
Show SMILES CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](CSc1ccc2ccccc2c1)NC(=O)c1cccc2[nH]ccc12
Show InChI InChI=1S/C34H35N3O3S/c1-34(2,3)37-33(40)26-12-7-6-11-24(26)20-31(38)30(21-41-25-16-15-22-9-4-5-10-23(22)19-25)36-32(39)28-13-8-14-29-27(28)17-18-35-29/h4-19,30-31,35,38H,20-21H2,1-3H3,(H,36,39)(H,37,40)/t30-,31+/m0/s1
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164n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity HIV-1 protease enzyme


Bioorg Med Chem Lett 5: 727-732 (1995)


Article DOI: 10.1016/0960-894X(95)00103-Z
BindingDB Entry DOI: 10.7270/Q29S1R0T
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM50286712
PNG
(2,3-Dihydro-1H-indole-4-carboxylic acid [(1R,2R)-3...)
Show SMILES CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](CSc1ccc2ccccc2c1)NC(=O)c1cccc2NCCc12
Show InChI InChI=1S/C34H37N3O3S/c1-34(2,3)37-33(40)26-12-7-6-11-24(26)20-31(38)30(21-41-25-16-15-22-9-4-5-10-23(22)19-25)36-32(39)28-13-8-14-29-27(28)17-18-35-29/h4-16,19,30-31,35,38H,17-18,20-21H2,1-3H3,(H,36,39)(H,37,40)/t30-,31+/m0/s1
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166n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity HIV-1 protease enzyme


Bioorg Med Chem Lett 5: 727-732 (1995)


Article DOI: 10.1016/0960-894X(95)00103-Z
BindingDB Entry DOI: 10.7270/Q29S1R0T
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM910
PNG
((2S)-N-[(2S,3S)-5-{[cyclohexyl(1H-indol-2-yl)methy...)
Show SMILES NC(=O)C[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CCC(=O)NC(C1CCCCC1)c1cc2ccccc2[nH]1 |r|
Show InChI InChI=1S/C41H46N6O5/c42-37(49)25-35(46-40(51)32-20-19-27-13-7-9-17-30(27)43-32)41(52)45-33(23-26-11-3-1-4-12-26)36(48)21-22-38(50)47-39(28-14-5-2-6-15-28)34-24-29-16-8-10-18-31(29)44-34/h1,3-4,7-13,16-20,24,28,33,35-36,39,44,48H,2,5-6,14-15,21-23,25H2,(H2,42,49)(H,45,52)(H,46,51)(H,47,50)/t33-,35-,36-,39?/m0/s1
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180 -40.0n/an/an/an/an/a5.537



Agouron Pharmaceuticals, Inc.



Assay Description
Protease activity was measured by continuous chromogenic assay. The chromogenic peptide His-Lys-Ala-Arg-Val-Leu- (p-NO2-Phe)-Glu-Ala-Nleu-Ser (Bache...


J Med Chem 37: 2274-84 (1994)


Article DOI: 10.1021/jm00041a005
BindingDB Entry DOI: 10.7270/Q29021XP
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM50286704
PNG
(1,2,3,4-Tetrahydro-isoquinoline-5-carboxylic acid ...)
Show SMILES CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](CSc1ccc2ccccc2c1)NC(=O)c1cccc2CNCCc12
Show InChI InChI=1S/C35H39N3O3S/c1-35(2,3)38-34(41)29-13-7-6-11-25(29)20-32(39)31(22-42-27-16-15-23-9-4-5-10-24(23)19-27)37-33(40)30-14-8-12-26-21-36-18-17-28(26)30/h4-16,19,31-32,36,39H,17-18,20-22H2,1-3H3,(H,37,40)(H,38,41)/t31-,32+/m0/s1
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180n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity HIV-1 protease enzyme


Bioorg Med Chem Lett 5: 727-732 (1995)


Article DOI: 10.1016/0960-894X(95)00103-Z
BindingDB Entry DOI: 10.7270/Q29S1R0T
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM905
PNG
((4S,5S)-5-[(2S)-2-[(2S)-2-aminopropanamido]propana...)
Show SMILES C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CCC(=O)NC(c1cc2ccccc2[nH]1)c1ccccc1 |r|
Show InChI InChI=1S/C33H39N5O4/c1-21(34)32(41)35-22(2)33(42)37-27(19-23-11-5-3-6-12-23)29(39)17-18-30(40)38-31(24-13-7-4-8-14-24)28-20-25-15-9-10-16-26(25)36-28/h3-16,20-22,27,29,31,36,39H,17-19,34H2,1-2H3,(H,35,41)(H,37,42)(H,38,40)/t21-,22-,27-,29-,31?/m0/s1
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200 -39.8n/an/an/an/an/a5.537



Agouron Pharmaceuticals, Inc.



Assay Description
Protease activity was measured by continuous chromogenic assay. The chromogenic peptide His-Lys-Ala-Arg-Val-Leu- (p-NO2-Phe)-Glu-Ala-Nleu-Ser (Bache...


J Med Chem 37: 2274-84 (1994)


Article DOI: 10.1021/jm00041a005
BindingDB Entry DOI: 10.7270/Q29021XP
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM50286700
PNG
(CHEMBL162866 | Quinoline-4-carboxylic acid [(1R,2R...)
Show SMILES CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](CSc1ccc2ccccc2c1)NC(=O)c1ccnc2ccccc12
Show InChI InChI=1S/C35H35N3O3S/c1-35(2,3)38-34(41)27-13-7-6-12-25(27)21-32(39)31(22-42-26-17-16-23-10-4-5-11-24(23)20-26)37-33(40)29-18-19-36-30-15-9-8-14-28(29)30/h4-20,31-32,39H,21-22H2,1-3H3,(H,37,40)(H,38,41)/t31-,32+/m0/s1
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265n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity HIV-1 protease enzyme


Bioorg Med Chem Lett 5: 727-732 (1995)


Article DOI: 10.1016/0960-894X(95)00103-Z
BindingDB Entry DOI: 10.7270/Q29S1R0T
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM3410
PNG
(2-Butanol deriv. 18 | N-tert-butyl-2-[(3S)-4-[1-(t...)
Show SMILES CC(C)(C)NC(=O)c1c(CC[C@H](O)Cc2ccc3ccccc3c2C(=O)NC(C)(C)C)ccc2ccccc12 |r|
Show InChI InChI=1S/C34H40N2O3/c1-33(2,3)35-31(38)29-24(17-15-22-11-7-9-13-27(22)29)19-20-26(37)21-25-18-16-23-12-8-10-14-28(23)30(25)32(39)36-34(4,5)6/h7-18,26,37H,19-21H2,1-6H3,(H,35,38)(H,36,39)/t26-/m0/s1
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480 -37.5n/an/an/an/an/a5.637



Agouron Pharmaceuticals, Inc.



Assay Description
Protease activity was measured by continuous chromogenic assay. The chromogenic peptide His-Lys-Ala-Arg-Val-Leu- (p-NO2-Phe)-Glu-Ala-Nleu-Ser (Bache...


J Med Chem 39: 2781-94 (1996)


Article DOI: 10.1021/jm960093o
BindingDB Entry DOI: 10.7270/Q2K072F6
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM911
PNG
((2S)-N-[(2S,3S)-5-{[1H-1,3-benzodiazol-2-yl(phenyl...)
Show SMILES NC(=O)C[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CCC(=O)NC(c1nc2ccccc2[nH]1)c1ccccc1 |r|
Show InChI InChI=1S/C40H39N7O5/c41-35(49)24-33(46-39(51)31-20-19-26-13-7-8-16-28(26)42-31)40(52)45-32(23-25-11-3-1-4-12-25)34(48)21-22-36(50)47-37(27-14-5-2-6-15-27)38-43-29-17-9-10-18-30(29)44-38/h1-20,32-34,37,48H,21-24H2,(H2,41,49)(H,43,44)(H,45,52)(H,46,51)(H,47,50)/t32-,33-,34-,37?/m0/s1
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480 -37.5n/an/an/an/an/a5.537



Agouron Pharmaceuticals, Inc.



Assay Description
Protease activity was measured by continuous chromogenic assay. The chromogenic peptide His-Lys-Ala-Arg-Val-Leu- (p-NO2-Phe)-Glu-Ala-Nleu-Ser (Bache...


J Med Chem 37: 2274-84 (1994)


Article DOI: 10.1021/jm00041a005
BindingDB Entry DOI: 10.7270/Q29021XP
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM50286706
PNG
(AG-1273 | CHEMBL351021 | N-[(1R,2R)-3-(2-tert-Buty...)
Show SMILES Cc1ccc(O)cc1C(=O)N[C@@H](CSc1ccc2ccccc2c1)[C@H](O)Cc1ccccc1C(=O)NC(C)(C)C
Show InChI InChI=1S/C33H36N2O4S/c1-21-13-15-25(36)19-28(21)31(38)34-29(20-40-26-16-14-22-9-5-6-10-23(22)17-26)30(37)18-24-11-7-8-12-27(24)32(39)35-33(2,3)4/h5-17,19,29-30,36-37H,18,20H2,1-4H3,(H,34,38)(H,35,39)/t29-,30+/m0/s1
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500n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity HIV-1 protease enzyme


Bioorg Med Chem Lett 5: 727-732 (1995)


Article DOI: 10.1016/0960-894X(95)00103-Z
BindingDB Entry DOI: 10.7270/Q29S1R0T
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM50286708
PNG
(AG-1224 | CHEMBL351391 | N-[(1R,2R)-3-(2-tert-Buty...)
Show SMILES Cc1c(cccc1[N+]([O-])=O)C(=O)N[C@@H](CSc1ccc2ccccc2c1)[C@H](O)Cc1ccccc1C(=O)NC(C)(C)C
Show InChI InChI=1S/C33H35N3O5S/c1-21-26(14-9-15-29(21)36(40)41)31(38)34-28(20-42-25-17-16-22-10-5-6-11-23(22)18-25)30(37)19-24-12-7-8-13-27(24)32(39)35-33(2,3)4/h5-18,28,30,37H,19-20H2,1-4H3,(H,34,38)(H,35,39)/t28-,30+/m0/s1
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540n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity HIV-1 protease enzyme


Bioorg Med Chem Lett 5: 727-732 (1995)


Article DOI: 10.1016/0960-894X(95)00103-Z
BindingDB Entry DOI: 10.7270/Q29S1R0T
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM50286707
PNG
(CHEMBL445642 | Isoquinoline-5-carboxylic acid [(1R...)
Show SMILES CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](CSc1ccc2ccccc2c1)NC(=O)c1cccc2cnccc12
Show InChI InChI=1S/C35H35N3O3S/c1-35(2,3)38-34(41)29-13-7-6-11-25(29)20-32(39)31(22-42-27-16-15-23-9-4-5-10-24(23)19-27)37-33(40)30-14-8-12-26-21-36-18-17-28(26)30/h4-19,21,31-32,39H,20,22H2,1-3H3,(H,37,40)(H,38,41)/t31-,32+/m0/s1
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800n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity HIV-1 protease enzyme


Bioorg Med Chem Lett 5: 727-732 (1995)


Article DOI: 10.1016/0960-894X(95)00103-Z
BindingDB Entry DOI: 10.7270/Q29S1R0T
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM3421
PNG
(N-tert-Butyl-N-(2-hydroxyethyl)-2-[3-hydroxy-4-[2-...)
Show SMILES CC(C)(C)N(CCO)C(=O)c1ccccc1CCC(O)Cc1ccccc1C(=O)N(CCO)C(C)(C)C
Show InChI InChI=1S/C30H44N2O5/c1-29(2,3)31(17-19-33)27(36)25-13-9-7-11-22(25)15-16-24(35)21-23-12-8-10-14-26(23)28(37)32(18-20-34)30(4,5)6/h7-14,24,33-35H,15-21H2,1-6H3
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1.10E+3 -35.4n/an/an/an/an/a5.637



Agouron Pharmaceuticals, Inc.



Assay Description
Protease activity was measured by continuous chromogenic assay. The chromogenic peptide His-Lys-Ala-Arg-Val-Leu-(p-NO2-Phe)-Glu-Ala-Nleu-Ser was use...


J Med Chem 39: 2795-811 (1996)


Article DOI: 10.1021/jm960092w
BindingDB Entry DOI: 10.7270/Q2028PRG
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM3412
PNG
(2-Butanol deriv. 20 | N-tert-butyl-2-{4-[4-tert-bu...)
Show SMILES CC(C)(C)NC(=O)c1cc(ccc1CCC(O)Cc1ccc2ccccc2c1C(=O)NC(C)(C)C)C(C)(C)C
Show InChI InChI=1S/C34H46N2O3/c1-32(2,3)25-18-16-23(28(21-25)30(38)35-33(4,5)6)17-19-26(37)20-24-15-14-22-12-10-11-13-27(22)29(24)31(39)36-34(7,8)9/h10-16,18,21,26,37H,17,19-20H2,1-9H3,(H,35,38)(H,36,39)
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1.20E+3 -35.2n/an/an/an/an/a5.637



Agouron Pharmaceuticals, Inc.



Assay Description
Protease activity was measured by continuous chromogenic assay. The chromogenic peptide His-Lys-Ala-Arg-Val-Leu- (p-NO2-Phe)-Glu-Ala-Nleu-Ser (Bache...


J Med Chem 39: 2781-94 (1996)


Article DOI: 10.1021/jm960093o
BindingDB Entry DOI: 10.7270/Q2K072F6
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM913
PNG
((2S)-N-[(2S,3S,5R)-5-benzyl-3-hydroxy-5-{[1H-indol...)
Show SMILES NC(=O)C[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC(c1cc2ccccc2[nH]1)c1ccccc1 |r|
Show InChI InChI=1S/C48H46N6O5/c49-44(56)30-42(53-47(58)39-25-24-33-18-10-12-22-37(33)50-39)48(59)52-40(27-32-16-6-2-7-17-32)43(55)29-36(26-31-14-4-1-5-15-31)46(57)54-45(34-19-8-3-9-20-34)41-28-35-21-11-13-23-38(35)51-41/h1-25,28,36,40,42-43,45,51,55H,26-27,29-30H2,(H2,49,56)(H,52,59)(H,53,58)(H,54,57)/t36-,40+,42+,43+,45?/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.28E+3 -35.0n/an/an/an/an/a5.537



Agouron Pharmaceuticals, Inc.



Assay Description
Protease activity was measured by continuous chromogenic assay. The chromogenic peptide His-Lys-Ala-Arg-Val-Leu- (p-NO2-Phe)-Glu-Ala-Nleu-Ser (Bache...


J Med Chem 37: 2274-84 (1994)


Article DOI: 10.1021/jm00041a005
BindingDB Entry DOI: 10.7270/Q29021XP
More data for this
Ligand-Target Pair
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