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Compile Data Set for Download or QSAR

Found 157 hits with Last Name = 'colonno' and Initial = 'rj'   
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
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50284925
PNG
(CHEMBL288759 | {(1S,2R)-1-Benzyl-2-hydroxy-3-[(2R,...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@](C)(O)C(C)(C)C
Show InChI InChI=1S/C32H49N3O6/c1-30(2,3)32(7,40)28(38)34-24(18-22-14-10-8-11-15-22)26(36)20-33-21-27(37)25(19-23-16-12-9-13-17-23)35-29(39)41-31(4,5)6/h8-17,24-27,33,36-37,40H,18-21H2,1-7H3,(H,34,38)(H,35,39)/t24-,25-,26+,27+,32+/m0/s1
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 24n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition constant against HIV protease was determined

Bioorg Med Chem Lett 5: 1729-1734 (1995)


Article DOI: 10.1016/0960-894X(95)00293-3
BindingDB Entry DOI: 10.7270/Q2RN37TS
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM914
PNG
(Aminodiol deriv. 9a | BMS-186318 analog 1 | [(S,R)...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C |r|
Show InChI InChI=1S/C30H45N3O6/c1-29(2,3)38-27(36)32-23(17-21-13-9-7-10-14-21)25(34)19-31-20-26(35)24(18-22-15-11-8-12-16-22)33-28(37)39-30(4,5)6/h7-16,23-26,31,34-35H,17-20H2,1-6H3,(H,32,36)(H,33,37)/t23-,24-,25+,26+/m0/s1
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 100n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of HIV-1 protease.

Bioorg Med Chem Lett 5: 1729-1734 (1995)


Article DOI: 10.1016/0960-894X(95)00293-3
BindingDB Entry DOI: 10.7270/Q2RN37TS
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50284924
PNG
(((1S,2R)-1-Benzyl-2-hydroxy-3-{(2R,3S)-2-hydroxy-3...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C1(O)CCCC1(C)C
Show InChI InChI=1S/C33H49N3O6/c1-31(2,3)42-30(40)36-26(20-24-15-10-7-11-16-24)28(38)22-34-21-27(37)25(19-23-13-8-6-9-14-23)35-29(39)33(41)18-12-17-32(33,4)5/h6-11,13-16,25-28,34,37-38,41H,12,17-22H2,1-5H3,(H,35,39)(H,36,40)/t25-,26-,27+,28+,33?/m0/s1
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n/an/a 15n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of HIV-1 protease.

Bioorg Med Chem Lett 5: 1729-1734 (1995)


Article DOI: 10.1016/0960-894X(95)00293-3
BindingDB Entry DOI: 10.7270/Q2RN37TS
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50284924
PNG
(((1S,2R)-1-Benzyl-2-hydroxy-3-{(2R,3S)-2-hydroxy-3...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C1(O)CCCC1(C)C
Show InChI InChI=1S/C33H49N3O6/c1-31(2,3)42-30(40)36-26(20-24-15-10-7-11-16-24)28(38)22-34-21-27(37)25(19-23-13-8-6-9-14-23)35-29(39)33(41)18-12-17-32(33,4)5/h6-11,13-16,25-28,34,37-38,41H,12,17-22H2,1-5H3,(H,35,39)(H,36,40)/t25-,26-,27+,28+,33?/m0/s1
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n/an/a 15n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of HIV-1 protease.

Bioorg Med Chem Lett 5: 1729-1734 (1995)


Article DOI: 10.1016/0960-894X(95)00293-3
BindingDB Entry DOI: 10.7270/Q2RN37TS
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM686
PNG
(BMS-186318 analog 23 | [1S-[1R*,2S*(2S*,3R*)]]-[3-...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccc(COC(=O)N2CCOCC2)cc1)NC(=O)OC(C)(C)C |r|
Show InChI InChI=1S/C36H54N4O9/c1-35(2,3)48-32(43)38-28(20-25-10-8-7-9-11-25)30(41)22-37-23-31(42)29(39-33(44)49-36(4,5)6)21-26-12-14-27(15-13-26)24-47-34(45)40-16-18-46-19-17-40/h7-15,28-31,37,41-42H,16-24H2,1-6H3,(H,38,43)(H,39,44)/t28-,29-,30+,31+/m0/s1
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n/an/a 30n/an/an/an/a5.537



Bristol-Myers Squibb Company



Assay Description
IC50 values are determined by inhibition of the cleavage of the peptidic substrate [V-S-Q-N-(beta-naphthylalanine)-P-I-V]. The IC50 value represents ...

J Med Chem 39: 1991-2007 (1996)


Article DOI: 10.1021/jm950717a
BindingDB Entry DOI: 10.7270/Q2VX0DQ2
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50284937
PNG
(CHEMBL45838 | {(1S,2R)-1-Benzyl-2-hydroxy-3-[(2R,3...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C(O)C(F)(F)F
Show InChI InChI=1S/C28H38F3N3O6/c1-27(2,3)40-26(39)34-21(15-19-12-8-5-9-13-19)23(36)17-32-16-22(35)20(14-18-10-6-4-7-11-18)33-25(38)24(37)28(29,30)31/h4-13,20-24,32,35-37H,14-17H2,1-3H3,(H,33,38)(H,34,39)/t20-,21-,22+,23+,24?/m0/s1
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n/an/a 40n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of HIV-1 protease.

Bioorg Med Chem Lett 5: 1729-1734 (1995)


Article DOI: 10.1016/0960-894X(95)00293-3
BindingDB Entry DOI: 10.7270/Q2RN37TS
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50284937
PNG
(CHEMBL45838 | {(1S,2R)-1-Benzyl-2-hydroxy-3-[(2R,3...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C(O)C(F)(F)F
Show InChI InChI=1S/C28H38F3N3O6/c1-27(2,3)40-26(39)34-21(15-19-12-8-5-9-13-19)23(36)17-32-16-22(35)20(14-18-10-6-4-7-11-18)33-25(38)24(37)28(29,30)31/h4-13,20-24,32,35-37H,14-17H2,1-3H3,(H,33,38)(H,34,39)/t20-,21-,22+,23+,24?/m0/s1
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n/an/a 40n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of HIV-1 protease.

Bioorg Med Chem Lett 5: 1729-1734 (1995)


Article DOI: 10.1016/0960-894X(95)00293-3
BindingDB Entry DOI: 10.7270/Q2RN37TS
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50284925
PNG
(CHEMBL288759 | {(1S,2R)-1-Benzyl-2-hydroxy-3-[(2R,...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@](C)(O)C(C)(C)C
Show InChI InChI=1S/C32H49N3O6/c1-30(2,3)32(7,40)28(38)34-24(18-22-14-10-8-11-15-22)26(36)20-33-21-27(37)25(19-23-16-12-9-13-17-23)35-29(39)41-31(4,5)6/h8-17,24-27,33,36-37,40H,18-21H2,1-7H3,(H,34,38)(H,35,39)/t24-,25-,26+,27+,32+/m0/s1
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n/an/a 40n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of HIV-1 protease.

Bioorg Med Chem Lett 5: 1729-1734 (1995)


Article DOI: 10.1016/0960-894X(95)00293-3
BindingDB Entry DOI: 10.7270/Q2RN37TS
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM680
PNG
((phenylmethyl)propyl]carbamic Acid, 1,1-Dimethylet...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccc(OCCN2CCOC2=O)cc1)NC(=O)OC(C)(C)C |r|
Show InChI InChI=1S/C35H52N4O9/c1-34(2,3)47-31(42)37-27(20-24-10-8-7-9-11-24)29(40)22-36-23-30(41)28(38-32(43)48-35(4,5)6)21-25-12-14-26(15-13-25)45-18-16-39-17-19-46-33(39)44/h7-15,27-30,36,40-41H,16-23H2,1-6H3,(H,37,42)(H,38,43)/t27-,28-,29+,30+/m0/s1
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n/an/a 40n/an/an/an/a5.537



Bristol-Myers Squibb Company



Assay Description
IC50 values are determined by inhibition of the cleavage of the peptidic substrate [V-S-Q-N-(beta-naphthylalanine)-P-I-V]. The IC50 value represents ...

J Med Chem 39: 1991-2007 (1996)


Article DOI: 10.1021/jm950717a
BindingDB Entry DOI: 10.7270/Q2VX0DQ2
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM679
PNG
(BMS-186318 analog 16 | [1S-[1R*,2S*(2S*,3R*)]]-[3-...)
Show SMILES CN(C)C(=O)OCCOc1ccc(C[C@H](NC(=O)OC(C)(C)C)[C@H](O)CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)cc1 |r|
Show InChI InChI=1S/C35H54N4O9/c1-34(2,3)47-31(42)37-27(20-24-12-10-9-11-13-24)29(40)22-36-23-30(41)28(38-32(43)48-35(4,5)6)21-25-14-16-26(17-15-25)45-18-19-46-33(44)39(7)8/h9-17,27-30,36,40-41H,18-23H2,1-8H3,(H,37,42)(H,38,43)/t27-,28-,29+,30+/m0/s1
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n/an/a 40n/an/an/an/a5.537



Bristol-Myers Squibb Company



Assay Description
IC50 values are determined by inhibition of the cleavage of the peptidic substrate [V-S-Q-N-(beta-naphthylalanine)-P-I-V]. The IC50 value represents ...

J Med Chem 39: 1991-2007 (1996)


Article DOI: 10.1021/jm950717a
BindingDB Entry DOI: 10.7270/Q2VX0DQ2
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM676
PNG
(BMS-186318 analog 13 | [1S-[1R*, 2S*(2S*, 3R*)]-[3...)
Show SMILES CC(O)COc1ccc(C[C@H](NC(=O)OC(C)(C)C)[C@H](O)CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)cc1 |r|
Show InChI InChI=1S/C33H51N3O8/c1-22(37)21-42-25-15-13-24(14-16-25)18-27(36-31(41)44-33(5,6)7)29(39)20-34-19-28(38)26(17-23-11-9-8-10-12-23)35-30(40)43-32(2,3)4/h8-16,22,26-29,34,37-39H,17-21H2,1-7H3,(H,35,40)(H,36,41)/t22?,26-,27-,28+,29+/m0/s1
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n/an/a 49n/an/an/an/a5.537



Bristol-Myers Squibb Company



Assay Description
IC50 values are determined by inhibition of the cleavage of the peptidic substrate [V-S-Q-N-(beta-naphthylalanine)-P-I-V]. The IC50 value represents ...

J Med Chem 39: 1991-2007 (1996)


Article DOI: 10.1021/jm950717a
BindingDB Entry DOI: 10.7270/Q2VX0DQ2
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50284929
PNG
(CHEMBL48917 | {(1S,2R)-1-Benzyl-2-hydroxy-3-[(2R,3...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](O)C(C)(C)C
Show InChI InChI=1S/C31H47N3O6/c1-30(2,3)27(37)28(38)33-23(17-21-13-9-7-10-14-21)25(35)19-32-20-26(36)24(18-22-15-11-8-12-16-22)34-29(39)40-31(4,5)6/h7-16,23-27,32,35-37H,17-20H2,1-6H3,(H,33,38)(H,34,39)/t23-,24-,25+,26+,27-/m0/s1
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n/an/a 50n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of HIV-1 protease.

Bioorg Med Chem Lett 5: 1729-1734 (1995)


Article DOI: 10.1016/0960-894X(95)00293-3
BindingDB Entry DOI: 10.7270/Q2RN37TS
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM691
PNG
(BMS-186318 analog 28 | tert-butyl N-[(2S,3R)-4-{[(...)
Show SMILES COCCCCOc1ccc(C[C@H](NC(=O)OC(C)(C)C)[C@H](O)CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)cc1 |r|
Show InChI InChI=1S/C35H55N3O8/c1-34(2,3)45-32(41)37-28(21-25-13-9-8-10-14-25)30(39)23-36-24-31(40)29(38-33(42)46-35(4,5)6)22-26-15-17-27(18-16-26)44-20-12-11-19-43-7/h8-10,13-18,28-31,36,39-40H,11-12,19-24H2,1-7H3,(H,37,41)(H,38,42)/t28-,29-,30+,31+/m0/s1
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n/an/a 50n/an/an/an/a5.537



Bristol-Myers Squibb Company



Assay Description
IC50 values are determined by inhibition of the cleavage of the peptidic substrate [V-S-Q-N-(beta-naphthylalanine)-P-I-V]. The IC50 value represents ...

J Med Chem 39: 1991-2007 (1996)


Article DOI: 10.1021/jm950717a
BindingDB Entry DOI: 10.7270/Q2VX0DQ2
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM671
PNG
(BMS-186318 analog 8 | [1S-[1R*,2S*(2S*,3R*)]]-[3-[...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccc(OCCc2ccccn2)cc1)NC(=O)OC(C)(C)C |r|
Show InChI InChI=1S/C37H52N4O7/c1-36(2,3)47-34(44)40-30(22-26-12-8-7-9-13-26)32(42)24-38-25-33(43)31(41-35(45)48-37(4,5)6)23-27-15-17-29(18-16-27)46-21-19-28-14-10-11-20-39-28/h7-18,20,30-33,38,42-43H,19,21-25H2,1-6H3,(H,40,44)(H,41,45)/t30-,31-,32+,33+/m0/s1
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n/an/a 50n/an/an/an/a5.537



Bristol-Myers Squibb Company



Assay Description
IC50 values are determined by inhibition of the cleavage of the peptidic substrate [V-S-Q-N-(beta-naphthylalanine)-P-I-V]. The IC50 value represents ...

J Med Chem 39: 1991-2007 (1996)


Article DOI: 10.1021/jm950717a
BindingDB Entry DOI: 10.7270/Q2VX0DQ2
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50284930
PNG
(CHEMBL49305 | {(1S,2R)-1-Benzyl-2-hydroxy-3-[(2R,3...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C(O)(CO)C(C)(C)C
Show InChI InChI=1S/C32H49N3O7/c1-30(2,3)32(41,21-36)28(39)34-24(17-22-13-9-7-10-14-22)26(37)19-33-20-27(38)25(18-23-15-11-8-12-16-23)35-29(40)42-31(4,5)6/h7-16,24-27,33,36-38,41H,17-21H2,1-6H3,(H,34,39)(H,35,40)/t24-,25-,26+,27+,32?/m0/s1
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n/an/a 60n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of HIV-1 protease.

Bioorg Med Chem Lett 5: 1729-1734 (1995)


Article DOI: 10.1016/0960-894X(95)00293-3
BindingDB Entry DOI: 10.7270/Q2RN37TS
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM681
PNG
(BMS-186318 analog 18 | [1S-[1R*,2S*(2S*,3R*)]]-[3-...)
Show SMILES CN1CCN(CCOc2ccc(C[C@H](NC(=O)OC(C)(C)C)[C@H](O)CNC[C@@H](O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)cc2)C1=O |r|
Show InChI InChI=1S/C36H55N5O8/c1-35(2,3)48-32(44)38-28(21-25-11-9-8-10-12-25)30(42)23-37-24-31(43)29(39-33(45)49-36(4,5)6)22-26-13-15-27(16-14-26)47-20-19-41-18-17-40(7)34(41)46/h8-16,28-31,37,42-43H,17-24H2,1-7H3,(H,38,44)(H,39,45)/t28-,29-,30+,31+/m0/s1
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n/an/a 60n/an/an/an/a5.537



Bristol-Myers Squibb Company



Assay Description
IC50 values are determined by inhibition of the cleavage of the peptidic substrate [V-S-Q-N-(beta-naphthylalanine)-P-I-V]. The IC50 value represents ...

J Med Chem 39: 1991-2007 (1996)


Article DOI: 10.1021/jm950717a
BindingDB Entry DOI: 10.7270/Q2VX0DQ2
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM672
PNG
((phenylmethyl)propyl]carbamic Acid, 1,1-Dimethylet...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccc(OCCOc2cccnc2)cc1)NC(=O)OC(C)(C)C |r|
Show InChI InChI=1S/C37H52N4O8/c1-36(2,3)48-34(44)40-30(21-26-11-8-7-9-12-26)32(42)24-39-25-33(43)31(41-35(45)49-37(4,5)6)22-27-14-16-28(17-15-27)46-19-20-47-29-13-10-18-38-23-29/h7-18,23,30-33,39,42-43H,19-22,24-25H2,1-6H3,(H,40,44)(H,41,45)/t30-,31-,32+,33+/m0/s1
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n/an/a 60n/an/an/an/a5.537



Bristol-Myers Squibb Company



Assay Description
IC50 values are determined by inhibition of the cleavage of the peptidic substrate [V-S-Q-N-(beta-naphthylalanine)-P-I-V]. The IC50 value represents ...

J Med Chem 39: 1991-2007 (1996)


Article DOI: 10.1021/jm950717a
BindingDB Entry DOI: 10.7270/Q2VX0DQ2
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50284930
PNG
(CHEMBL49305 | {(1S,2R)-1-Benzyl-2-hydroxy-3-[(2R,3...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C(O)(CO)C(C)(C)C
Show InChI InChI=1S/C32H49N3O7/c1-30(2,3)32(41,21-36)28(39)34-24(17-22-13-9-7-10-14-22)26(37)19-33-20-27(38)25(18-23-15-11-8-12-16-23)35-29(40)42-31(4,5)6/h7-16,24-27,33,36-38,41H,17-21H2,1-6H3,(H,34,39)(H,35,40)/t24-,25-,26+,27+,32?/m0/s1
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n/an/a 60n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of HIV-1 protease.

Bioorg Med Chem Lett 5: 1729-1734 (1995)


Article DOI: 10.1016/0960-894X(95)00293-3
BindingDB Entry DOI: 10.7270/Q2RN37TS
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM674
PNG
(BMS-186318 analog 11 | [1S-[1R*,2S*(2S*,3R*)]]-[3-...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccc(OCCO)cc1)NC(=O)OC(C)(C)C |r|
Show InChI InChI=1S/C32H49N3O8/c1-31(2,3)42-29(39)34-25(18-22-10-8-7-9-11-22)27(37)20-33-21-28(38)26(35-30(40)43-32(4,5)6)19-23-12-14-24(15-13-23)41-17-16-36/h7-15,25-28,33,36-38H,16-21H2,1-6H3,(H,34,39)(H,35,40)/t25-,26-,27+,28+/m0/s1
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n/an/a 64n/an/an/an/a5.537



Bristol-Myers Squibb Company



Assay Description
IC50 values are determined by inhibition of the cleavage of the peptidic substrate [V-S-Q-N-(beta-naphthylalanine)-P-I-V]. The IC50 value represents ...

J Med Chem 39: 1991-2007 (1996)


Article DOI: 10.1021/jm950717a
BindingDB Entry DOI: 10.7270/Q2VX0DQ2
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM675
PNG
(BMS-186318 analog 12 | [1S-[1R*,2S*(2S*,3R*)]]-[3-...)
Show SMILES COCCOc1ccc(C[C@H](NC(=O)OC(C)(C)C)[C@H](O)CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)cc1 |r|
Show InChI InChI=1S/C33H51N3O8/c1-32(2,3)43-30(39)35-26(19-23-11-9-8-10-12-23)28(37)21-34-22-29(38)27(36-31(40)44-33(4,5)6)20-24-13-15-25(16-14-24)42-18-17-41-7/h8-16,26-29,34,37-38H,17-22H2,1-7H3,(H,35,39)(H,36,40)/t26-,27-,28+,29+/m0/s1
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n/an/a 72n/an/an/an/a5.537



Bristol-Myers Squibb Company



Assay Description
IC50 values are determined by inhibition of the cleavage of the peptidic substrate [V-S-Q-N-(beta-naphthylalanine)-P-I-V]. The IC50 value represents ...

J Med Chem 39: 1991-2007 (1996)


Article DOI: 10.1021/jm950717a
BindingDB Entry DOI: 10.7270/Q2VX0DQ2
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM693
PNG
(BMS-186318 analog 30 | tert-butyl N-[(2S,3R)-4-{[(...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccc(OCCCN2CCOCC2=O)cc1)NC(=O)OC(C)(C)C |r|
Show InChI InChI=1S/C37H56N4O9/c1-36(2,3)49-34(45)39-29(21-26-11-8-7-9-12-26)31(42)23-38-24-32(43)30(40-35(46)50-37(4,5)6)22-27-13-15-28(16-14-27)48-19-10-17-41-18-20-47-25-33(41)44/h7-9,11-16,29-32,38,42-43H,10,17-25H2,1-6H3,(H,39,45)(H,40,46)/t29-,30-,31+,32+/m0/s1
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n/an/a 80n/an/an/an/a5.537



Bristol-Myers Squibb Company



Assay Description
IC50 values are determined by inhibition of the cleavage of the peptidic substrate [V-S-Q-N-(beta-naphthylalanine)-P-I-V]. The IC50 value represents ...

J Med Chem 39: 1991-2007 (1996)


Article DOI: 10.1021/jm950717a
BindingDB Entry DOI: 10.7270/Q2VX0DQ2
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM683
PNG
(BMS-186318 analog 20 | [1S-[1R*,2S*(2S*,3R*)]]-[3-...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccc(CCC(=O)N2CCOCC2)cc1)NC(=O)OC(C)(C)C |r|
Show InChI InChI=1S/C37H56N4O8/c1-36(2,3)48-34(45)39-29(22-27-10-8-7-9-11-27)31(42)24-38-25-32(43)30(40-35(46)49-37(4,5)6)23-28-14-12-26(13-15-28)16-17-33(44)41-18-20-47-21-19-41/h7-15,29-32,38,42-43H,16-25H2,1-6H3,(H,39,45)(H,40,46)/t29-,30-,31+,32+/m0/s1
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n/an/a 85n/an/an/an/a5.537



Bristol-Myers Squibb Company



Assay Description
IC50 values are determined by inhibition of the cleavage of the peptidic substrate [V-S-Q-N-(beta-naphthylalanine)-P-I-V]. The IC50 value represents ...

J Med Chem 39: 1991-2007 (1996)


Article DOI: 10.1021/jm950717a
BindingDB Entry DOI: 10.7270/Q2VX0DQ2
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM692
PNG
(BMS-186318 analog 29 | tert-butyl N-[(2S,3R)-4-{[(...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccc(OCCCN2CCOCC2)cc1)NC(=O)OC(C)(C)C |r|
Show InChI InChI=1S/C37H58N4O8/c1-36(2,3)48-34(44)39-30(23-27-11-8-7-9-12-27)32(42)25-38-26-33(43)31(40-35(45)49-37(4,5)6)24-28-13-15-29(16-14-28)47-20-10-17-41-18-21-46-22-19-41/h7-9,11-16,30-33,38,42-43H,10,17-26H2,1-6H3,(H,39,44)(H,40,45)/t30-,31-,32+,33+/m0/s1
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n/an/a 86n/an/an/an/a5.537



Bristol-Myers Squibb Company



Assay Description
IC50 values are determined by inhibition of the cleavage of the peptidic substrate [V-S-Q-N-(beta-naphthylalanine)-P-I-V]. The IC50 value represents ...

J Med Chem 39: 1991-2007 (1996)


Article DOI: 10.1021/jm950717a
BindingDB Entry DOI: 10.7270/Q2VX0DQ2
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM685
PNG
(BMS-186318 analog 22 | [1S-[1R*,2S*(2S*,3R*)]]-[3-...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccc(OCC(=O)N2CCCCC2)cc1)NC(=O)OC(C)(C)C |r|
Show InChI InChI=1S/C37H56N4O8/c1-36(2,3)48-34(45)39-29(21-26-13-9-7-10-14-26)31(42)23-38-24-32(43)30(40-35(46)49-37(4,5)6)22-27-15-17-28(18-16-27)47-25-33(44)41-19-11-8-12-20-41/h7,9-10,13-18,29-32,38,42-43H,8,11-12,19-25H2,1-6H3,(H,39,45)(H,40,46)/t29-,30-,31+,32+/m0/s1
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n/an/a 90n/an/an/an/a5.537



Bristol-Myers Squibb Company



Assay Description
IC50 values are determined by inhibition of the cleavage of the peptidic substrate [V-S-Q-N-(beta-naphthylalanine)-P-I-V]. The IC50 value represents ...

J Med Chem 39: 1991-2007 (1996)


Article DOI: 10.1021/jm950717a
BindingDB Entry DOI: 10.7270/Q2VX0DQ2
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM670
PNG
(BMS-186318 analog 7 | [1S-[1R*,2S*(2S*,3R*)]]-[3-[...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccc(OCCn2ccnc2)cc1)NC(=O)OC(C)(C)C |r|
Show InChI InChI=1S/C35H51N5O7/c1-34(2,3)46-32(43)38-28(20-25-10-8-7-9-11-25)30(41)22-37-23-31(42)29(39-33(44)47-35(4,5)6)21-26-12-14-27(15-13-26)45-19-18-40-17-16-36-24-40/h7-17,24,28-31,37,41-42H,18-23H2,1-6H3,(H,38,43)(H,39,44)/t28-,29-,30+,31+/m0/s1
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Bristol-Myers Squibb Company



Assay Description
IC50 values are determined by inhibition of the cleavage of the peptidic substrate [V-S-Q-N-(beta-naphthylalanine)-P-I-V]. The IC50 value represents ...

J Med Chem 39: 1991-2007 (1996)


Article DOI: 10.1021/jm950717a
BindingDB Entry DOI: 10.7270/Q2VX0DQ2
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM684
PNG
((phenylmethyl)propyl]carbamic Acid, 1,1-Dimethylet...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccc(OCCN2CCOCC2)cc1)NC(=O)OC(C)(C)C |r|
Show InChI InChI=1S/C36H56N4O8/c1-35(2,3)47-33(43)38-29(22-26-10-8-7-9-11-26)31(41)24-37-25-32(42)30(39-34(44)48-36(4,5)6)23-27-12-14-28(15-13-27)46-21-18-40-16-19-45-20-17-40/h7-15,29-32,37,41-42H,16-25H2,1-6H3,(H,38,43)(H,39,44)/t29-,30-,31+,32+/m0/s1
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n/an/a 100n/an/an/an/a5.537



Bristol-Myers Squibb Company



Assay Description
IC50 values are determined by inhibition of the cleavage of the peptidic substrate [V-S-Q-N-(beta-naphthylalanine)-P-I-V]. The IC50 value represents ...

J Med Chem 39: 1991-2007 (1996)


Article DOI: 10.1021/jm950717a
BindingDB Entry DOI: 10.7270/Q2VX0DQ2
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM918
PNG
((1S-(1R*,2S*(2S,3R*)))-[3-[[3-[[(1,1-Dimethylethox...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccc(O)cc1)NC(=O)OC(C)(C)C |r|
Show InChI InChI=1S/C30H45N3O7/c1-29(2,3)39-27(37)32-23(16-20-10-8-7-9-11-20)25(35)18-31-19-26(36)24(33-28(38)40-30(4,5)6)17-21-12-14-22(34)15-13-21/h7-15,23-26,31,34-36H,16-19H2,1-6H3,(H,32,37)(H,33,38)/t23-,24-,25+,26+/m0/s1
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n/an/a 100n/an/an/an/a5.537



Bristol-Myers Squibb Company



Assay Description
IC50 values are determined by inhibition of the cleavage of the peptidic substrate [V-S-Q-N-(beta-naphthylalanine)-P-I-V]. The IC50 value represents ...

J Med Chem 39: 1991-2007 (1996)


Article DOI: 10.1021/jm950717a
BindingDB Entry DOI: 10.7270/Q2VX0DQ2
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM682
PNG
(BMS-186318 analog 19 | [1S-[1R*,2S*(2S*,3R*)]]-[3-...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccc(OCC(=O)N2CCOCC2)cc1)NC(=O)OC(C)(C)C |r|
Show InChI InChI=1S/C36H54N4O9/c1-35(2,3)48-33(44)38-28(20-25-10-8-7-9-11-25)30(41)22-37-23-31(42)29(39-34(45)49-36(4,5)6)21-26-12-14-27(15-13-26)47-24-32(43)40-16-18-46-19-17-40/h7-15,28-31,37,41-42H,16-24H2,1-6H3,(H,38,44)(H,39,45)/t28-,29-,30+,31+/m0/s1
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n/an/a 100n/an/an/an/a5.537



Bristol-Myers Squibb Company



Assay Description
IC50 values are determined by inhibition of the cleavage of the peptidic substrate [V-S-Q-N-(beta-naphthylalanine)-P-I-V]. The IC50 value represents ...

J Med Chem 39: 1991-2007 (1996)


Article DOI: 10.1021/jm950717a
BindingDB Entry DOI: 10.7270/Q2VX0DQ2
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM673
PNG
((phenylmethyl)propyl]carbamic Acid, 1,1-Dimethylet...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccc(OCC(O)c2cccnc2)cc1)NC(=O)OC(C)(C)C |r|
Show InChI InChI=1S/C37H52N4O8/c1-36(2,3)48-34(45)40-29(19-25-11-8-7-9-12-25)31(42)22-39-23-32(43)30(41-35(46)49-37(4,5)6)20-26-14-16-28(17-15-26)47-24-33(44)27-13-10-18-38-21-27/h7-18,21,29-33,39,42-44H,19-20,22-24H2,1-6H3,(H,40,45)(H,41,46)/t29-,30-,31+,32+,33?/m0/s1
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Assay Description
IC50 values are determined by inhibition of the cleavage of the peptidic substrate [V-S-Q-N-(beta-naphthylalanine)-P-I-V]. The IC50 value represents ...

J Med Chem 39: 1991-2007 (1996)


Article DOI: 10.1021/jm950717a
BindingDB Entry DOI: 10.7270/Q2VX0DQ2
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50284932
PNG
(CHEMBL45699 | {(1S,2R)-1-Benzyl-3-[(2R,3S)-3-(2,4-...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C(C)(O)C(C)(C)CO
Show InChI InChI=1S/C32H49N3O7/c1-30(2,3)42-29(40)35-25(18-23-15-11-8-12-16-23)27(38)20-33-19-26(37)24(17-22-13-9-7-10-14-22)34-28(39)32(6,41)31(4,5)21-36/h7-16,24-27,33,36-38,41H,17-21H2,1-6H3,(H,34,39)(H,35,40)/t24-,25-,26+,27+,32?/m0/s1
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n/an/a 120n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of HIV-1 protease.

Bioorg Med Chem Lett 5: 1729-1734 (1995)


Article DOI: 10.1016/0960-894X(95)00293-3
BindingDB Entry DOI: 10.7270/Q2RN37TS
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM677
PNG
((phenylmethyl)propyl]carbamic Acid, 1,1-Dimethylet...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccc(OCC(C)(C)O)cc1)NC(=O)OC(C)(C)C |r|
Show InChI InChI=1S/C34H53N3O8/c1-32(2,3)44-30(40)36-26(18-23-12-10-9-11-13-23)28(38)20-35-21-29(39)27(37-31(41)45-33(4,5)6)19-24-14-16-25(17-15-24)43-22-34(7,8)42/h9-17,26-29,35,38-39,42H,18-22H2,1-8H3,(H,36,40)(H,37,41)/t26-,27-,28+,29+/m0/s1
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Assay Description
IC50 values are determined by inhibition of the cleavage of the peptidic substrate [V-S-Q-N-(beta-naphthylalanine)-P-I-V]. The IC50 value represents ...

J Med Chem 39: 1991-2007 (1996)


Article DOI: 10.1021/jm950717a
BindingDB Entry DOI: 10.7270/Q2VX0DQ2
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM914
PNG
(Aminodiol deriv. 9a | BMS-186318 analog 1 | [(S,R)...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C |r|
Show InChI InChI=1S/C30H45N3O6/c1-29(2,3)38-27(36)32-23(17-21-13-9-7-10-14-21)25(34)19-31-20-26(35)24(18-22-15-11-8-12-16-22)33-28(37)39-30(4,5)6/h7-16,23-26,31,34-35H,17-20H2,1-6H3,(H,32,36)(H,33,37)/t23-,24-,25+,26+/m0/s1
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TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of HIV-1 protease.

Bioorg Med Chem Lett 5: 1729-1734 (1995)


Article DOI: 10.1016/0960-894X(95)00293-3
BindingDB Entry DOI: 10.7270/Q2RN37TS
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM914
PNG
(Aminodiol deriv. 9a | BMS-186318 analog 1 | [(S,R)...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C |r|
Show InChI InChI=1S/C30H45N3O6/c1-29(2,3)38-27(36)32-23(17-21-13-9-7-10-14-21)25(34)19-31-20-26(35)24(18-22-15-11-8-12-16-22)33-28(37)39-30(4,5)6/h7-16,23-26,31,34-35H,17-20H2,1-6H3,(H,32,36)(H,33,37)/t23-,24-,25+,26+/m0/s1
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n/an/a 125n/an/an/an/a5.537



Bristol-Myers Squibb Company



Assay Description
IC50 values are determined by inhibition of the cleavage of the peptidic substrate [V-S-Q-N-(beta-naphthylalanine)-P-I-V]. The IC50 value represents ...

J Med Chem 39: 1991-2007 (1996)


Article DOI: 10.1021/jm950717a
BindingDB Entry DOI: 10.7270/Q2VX0DQ2
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM666
PNG
(BMS-186318 analog 3 | [1S-[1R*,2S*(2S*,3R*)]]-[3-[...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccc2ncccc2c1)NC(=O)OC(C)(C)C |r|
Show InChI InChI=1S/C33H46N4O6/c1-32(2,3)42-30(40)36-26(18-22-11-8-7-9-12-22)28(38)20-34-21-29(39)27(37-31(41)43-33(4,5)6)19-23-14-15-25-24(17-23)13-10-16-35-25/h7-17,26-29,34,38-39H,18-21H2,1-6H3,(H,36,40)(H,37,41)/t26-,27-,28+,29+/m0/s1
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n/an/a 130n/an/an/an/a5.537



Bristol-Myers Squibb Company



Assay Description
IC50 values are determined by inhibition of the cleavage of the peptidic substrate [V-S-Q-N-(beta-naphthylalanine)-P-I-V]. The IC50 value represents ...

J Med Chem 39: 1991-2007 (1996)


Article DOI: 10.1021/jm950717a
BindingDB Entry DOI: 10.7270/Q2VX0DQ2
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50284932
PNG
(CHEMBL45699 | {(1S,2R)-1-Benzyl-3-[(2R,3S)-3-(2,4-...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C(C)(O)C(C)(C)CO
Show InChI InChI=1S/C32H49N3O7/c1-30(2,3)42-29(40)35-25(18-23-15-11-8-12-16-23)27(38)20-33-19-26(37)24(17-22-13-9-7-10-14-22)34-28(39)32(6,41)31(4,5)21-36/h7-16,24-27,33,36-38,41H,17-21H2,1-6H3,(H,34,39)(H,35,40)/t24-,25-,26+,27+,32?/m0/s1
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n/an/a 130n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of HIV-1 protease.

Bioorg Med Chem Lett 5: 1729-1734 (1995)


Article DOI: 10.1016/0960-894X(95)00293-3
BindingDB Entry DOI: 10.7270/Q2RN37TS
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM688
PNG
(BMS-186318 analog 25 | tert-butyl N-[(2S,3R)-4-{[(...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1cccc(OCc2ccccc2)c1)NC(=O)OC(C)(C)C |r|
Show InChI InChI=1S/C37H51N3O7/c1-36(2,3)46-34(43)39-30(21-26-14-9-7-10-15-26)32(41)23-38-24-33(42)31(40-35(44)47-37(4,5)6)22-28-18-13-19-29(20-28)45-25-27-16-11-8-12-17-27/h7-20,30-33,38,41-42H,21-25H2,1-6H3,(H,39,43)(H,40,44)/t30-,31-,32+,33+/m0/s1
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n/an/a 140n/an/an/an/a5.537



Bristol-Myers Squibb Company



Assay Description
IC50 values are determined by inhibition of the cleavage of the peptidic substrate [V-S-Q-N-(beta-naphthylalanine)-P-I-V]. The IC50 value represents ...

J Med Chem 39: 1991-2007 (1996)


Article DOI: 10.1021/jm950717a
BindingDB Entry DOI: 10.7270/Q2VX0DQ2
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM678
PNG
(3-{4-[(2S,3R)-2-{[(tert-butoxy)carbonyl]amino}-4-{...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccc(OCCC(O)=O)cc1)NC(=O)OC(C)(C)C |r|
Show InChI InChI=1S/C33H49N3O9/c1-32(2,3)44-30(41)35-25(18-22-10-8-7-9-11-22)27(37)20-34-21-28(38)26(36-31(42)45-33(4,5)6)19-23-12-14-24(15-13-23)43-17-16-29(39)40/h7-15,25-28,34,37-38H,16-21H2,1-6H3,(H,35,41)(H,36,42)(H,39,40)/t25-,26-,27+,28+/m0/s1
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n/an/a 150n/an/an/an/a5.537



Bristol-Myers Squibb Company



Assay Description
IC50 values are determined by inhibition of the cleavage of the peptidic substrate [V-S-Q-N-(beta-naphthylalanine)-P-I-V]. The IC50 value represents ...

J Med Chem 39: 1991-2007 (1996)


Article DOI: 10.1021/jm950717a
BindingDB Entry DOI: 10.7270/Q2VX0DQ2
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM668
PNG
(BMS-186318 analog 5 | [1S-[1R*,2S*(2S*,3R*)]]-[3-[...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1cccc(O)c1)NC(=O)OC(C)(C)C |r|
Show InChI InChI=1S/C30H45N3O7/c1-29(2,3)39-27(37)32-23(16-20-11-8-7-9-12-20)25(35)18-31-19-26(36)24(33-28(38)40-30(4,5)6)17-21-13-10-14-22(34)15-21/h7-15,23-26,31,34-36H,16-19H2,1-6H3,(H,32,37)(H,33,38)/t23-,24-,25+,26+/m0/s1
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n/an/a 200n/an/an/an/a5.537



Bristol-Myers Squibb Company



Assay Description
IC50 values are determined by inhibition of the cleavage of the peptidic substrate [V-S-Q-N-(beta-naphthylalanine)-P-I-V]. The IC50 value represents ...

J Med Chem 39: 1991-2007 (1996)


Article DOI: 10.1021/jm950717a
BindingDB Entry DOI: 10.7270/Q2VX0DQ2
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50284934
PNG
(((1S,2R)-1-Benzyl-2-hydroxy-3-{(2R,3S)-2-hydroxy-3...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C1(O)COCC1(C)C
Show InChI InChI=1S/C32H47N3O7/c1-30(2,3)42-29(39)35-25(17-23-14-10-7-11-15-23)27(37)19-33-18-26(36)24(16-22-12-8-6-9-13-22)34-28(38)32(40)21-41-20-31(32,4)5/h6-15,24-27,33,36-37,40H,16-21H2,1-5H3,(H,34,38)(H,35,39)/t24-,25-,26+,27+,32?/m0/s1
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n/an/a 220n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition constant against HIV protease was determined

Bioorg Med Chem Lett 5: 1729-1734 (1995)


Article DOI: 10.1016/0960-894X(95)00293-3
BindingDB Entry DOI: 10.7270/Q2RN37TS
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50284934
PNG
(((1S,2R)-1-Benzyl-2-hydroxy-3-{(2R,3S)-2-hydroxy-3...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C1(O)COCC1(C)C
Show InChI InChI=1S/C32H47N3O7/c1-30(2,3)42-29(39)35-25(17-23-14-10-7-11-15-23)27(37)19-33-18-26(36)24(16-22-12-8-6-9-13-22)34-28(38)32(40)21-41-20-31(32,4)5/h6-15,24-27,33,36-37,40H,16-21H2,1-5H3,(H,34,38)(H,35,39)/t24-,25-,26+,27+,32?/m0/s1
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n/an/a 220n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of HIV-1 protease.

Bioorg Med Chem Lett 5: 1729-1734 (1995)


Article DOI: 10.1016/0960-894X(95)00293-3
BindingDB Entry DOI: 10.7270/Q2RN37TS
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50284935
PNG
(CHEMBL445886 | {(1S,2R)-1-Benzyl-2-hydroxy-3-[(2R,...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@](C)(O)c1ccccc1
Show InChI InChI=1S/C34H45N3O6/c1-33(2,3)43-32(41)37-28(21-25-16-10-6-11-17-25)30(39)23-35-22-29(38)27(20-24-14-8-5-9-15-24)36-31(40)34(4,42)26-18-12-7-13-19-26/h5-19,27-30,35,38-39,42H,20-23H2,1-4H3,(H,36,40)(H,37,41)/t27-,28-,29+,30+,34-/m0/s1
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n/an/a 260n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of HIV-1 protease.

Bioorg Med Chem Lett 5: 1729-1734 (1995)


Article DOI: 10.1016/0960-894X(95)00293-3
BindingDB Entry DOI: 10.7270/Q2RN37TS
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM689
PNG
(BMS-186318 analog 26 | tert-butyl N-[(2S,3R)-4-{[(...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccc(OCCCc2nc3ccccc3o2)cc1)NC(=O)OC(C)(C)C |r|
Show InChI InChI=1S/C40H54N4O8/c1-39(2,3)51-37(47)43-31(23-27-13-8-7-9-14-27)33(45)25-41-26-34(46)32(44-38(48)52-40(4,5)6)24-28-18-20-29(21-19-28)49-22-12-17-36-42-30-15-10-11-16-35(30)50-36/h7-11,13-16,18-21,31-34,41,45-46H,12,17,22-26H2,1-6H3,(H,43,47)(H,44,48)/t31-,32-,33+,34+/m0/s1
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n/an/a 280n/an/an/an/a5.537



Bristol-Myers Squibb Company



Assay Description
IC50 values are determined by inhibition of the cleavage of the peptidic substrate [V-S-Q-N-(beta-naphthylalanine)-P-I-V]. The IC50 value represents ...

J Med Chem 39: 1991-2007 (1996)


Article DOI: 10.1021/jm950717a
BindingDB Entry DOI: 10.7270/Q2VX0DQ2
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM669
PNG
(BMS-186318 analog 6 | [1S-[1R*,2S*(2S*,3R*)]]-[3-[...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1O)NC(=O)OC(C)(C)C |r|
Show InChI InChI=1S/C30H45N3O7/c1-29(2,3)39-27(37)32-22(16-20-12-8-7-9-13-20)25(35)18-31-19-26(36)23(33-28(38)40-30(4,5)6)17-21-14-10-11-15-24(21)34/h7-15,22-23,25-26,31,34-36H,16-19H2,1-6H3,(H,32,37)(H,33,38)/t22-,23-,25+,26+/m0/s1
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n/an/a 300n/an/an/an/a5.537



Bristol-Myers Squibb Company



Assay Description
IC50 values are determined by inhibition of the cleavage of the peptidic substrate [V-S-Q-N-(beta-naphthylalanine)-P-I-V]. The IC50 value represents ...

J Med Chem 39: 1991-2007 (1996)


Article DOI: 10.1021/jm950717a
BindingDB Entry DOI: 10.7270/Q2VX0DQ2
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM687
PNG
(BMS-186318 analog 24 | tert-butyl N-[(2S,3R)-4-{[(...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C |r|
Show InChI InChI=1S/C37H51N3O7/c1-36(2,3)46-34(43)39-30(21-26-13-9-7-10-14-26)32(41)23-38-24-33(42)31(40-35(44)47-37(4,5)6)22-27-17-19-29(20-18-27)45-25-28-15-11-8-12-16-28/h7-20,30-33,38,41-42H,21-25H2,1-6H3,(H,39,43)(H,40,44)/t30-,31-,32+,33+/m0/s1
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n/an/a 300n/an/an/an/a5.537



Bristol-Myers Squibb Company



Assay Description
IC50 values are determined by inhibition of the cleavage of the peptidic substrate [V-S-Q-N-(beta-naphthylalanine)-P-I-V]. The IC50 value represents ...

J Med Chem 39: 1991-2007 (1996)


Article DOI: 10.1021/jm950717a
BindingDB Entry DOI: 10.7270/Q2VX0DQ2
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50284931
PNG
(CHEMBL49773 | {(1S,2R)-1-Benzyl-2-hydroxy-3-[(2R,3...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](O)c1ccccc1
Show InChI InChI=1S/C33H43N3O6/c1-33(2,3)42-32(41)36-27(20-24-15-9-5-10-16-24)29(38)22-34-21-28(37)26(19-23-13-7-4-8-14-23)35-31(40)30(39)25-17-11-6-12-18-25/h4-18,26-30,34,37-39H,19-22H2,1-3H3,(H,35,40)(H,36,41)/t26-,27-,28+,29+,30+/m0/s1
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n/an/a 320n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of HIV-1 protease.

Bioorg Med Chem Lett 5: 1729-1734 (1995)


Article DOI: 10.1016/0960-894X(95)00293-3
BindingDB Entry DOI: 10.7270/Q2RN37TS
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM690
PNG
(BMS-186318 analog 27 | tert-butyl N-[(2S,3R)-4-{[(...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccc(OCc2nc3ccccc3o2)cc1)NC(=O)OC(C)(C)C |r|
Show InChI InChI=1S/C38H50N4O8/c1-37(2,3)49-35(45)41-29(20-25-12-8-7-9-13-25)31(43)22-39-23-32(44)30(42-36(46)50-38(4,5)6)21-26-16-18-27(19-17-26)47-24-34-40-28-14-10-11-15-33(28)48-34/h7-19,29-32,39,43-44H,20-24H2,1-6H3,(H,41,45)(H,42,46)/t29-,30-,31+,32+/m0/s1
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n/an/a 320n/an/an/an/a5.537



Bristol-Myers Squibb Company



Assay Description
IC50 values are determined by inhibition of the cleavage of the peptidic substrate [V-S-Q-N-(beta-naphthylalanine)-P-I-V]. The IC50 value represents ...

J Med Chem 39: 1991-2007 (1996)


Article DOI: 10.1021/jm950717a
BindingDB Entry DOI: 10.7270/Q2VX0DQ2
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM665
PNG
(BMS-186318 analog 2 | [1S-[1R*,2S*(2S*,3R*)]]-[3-[...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccncc1)NC(=O)OC(C)(C)C |r|
Show InChI InChI=1S/C29H44N4O6/c1-28(2,3)38-26(36)32-22(16-20-10-8-7-9-11-20)24(34)18-31-19-25(35)23(17-21-12-14-30-15-13-21)33-27(37)39-29(4,5)6/h7-15,22-25,31,34-35H,16-19H2,1-6H3,(H,32,36)(H,33,37)/t22-,23-,24+,25+/m0/s1
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n/an/a 400n/an/an/an/a5.537



Bristol-Myers Squibb Company



Assay Description
IC50 values are determined by inhibition of the cleavage of the peptidic substrate [V-S-Q-N-(beta-naphthylalanine)-P-I-V]. The IC50 value represents ...

J Med Chem 39: 1991-2007 (1996)


Article DOI: 10.1021/jm950717a
BindingDB Entry DOI: 10.7270/Q2VX0DQ2
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50284926
PNG
(CHEMBL46020 | {(1S,2R)-1-Benzyl-2-hydroxy-3-[(2R,3...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C(C)(C)O
Show InChI InChI=1S/C29H43N3O6/c1-28(2,3)38-27(36)32-23(17-21-14-10-7-11-15-21)25(34)19-30-18-24(33)22(31-26(35)29(4,5)37)16-20-12-8-6-9-13-20/h6-15,22-25,30,33-34,37H,16-19H2,1-5H3,(H,31,35)(H,32,36)/t22-,23-,24+,25+/m0/s1
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n/an/a 450n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of HIV-1 protease.

Bioorg Med Chem Lett 5: 1729-1734 (1995)


Article DOI: 10.1016/0960-894X(95)00293-3
BindingDB Entry DOI: 10.7270/Q2RN37TS
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50284933
PNG
(CHEMBL48921 | {(1S,2R)-1-Benzyl-2-hydroxy-3-[(2R,3...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@](C)(O)C(C)(C)C
Show InChI InChI=1S/C32H49N3O6/c1-30(2,3)32(7,40)28(38)34-24(18-22-14-10-8-11-15-22)26(36)20-33-21-27(37)25(19-23-16-12-9-13-17-23)35-29(39)41-31(4,5)6/h8-17,24-27,33,36-37,40H,18-21H2,1-7H3,(H,34,38)(H,35,39)/t24-,25-,26+,27+,32-/m0/s1
PDB
MMDB

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PC cid
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Article
n/an/a 900n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of HIV-1 protease.

Bioorg Med Chem Lett 5: 1729-1734 (1995)


Article DOI: 10.1016/0960-894X(95)00293-3
BindingDB Entry DOI: 10.7270/Q2RN37TS
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50284927
PNG
(CHEMBL297829 | {(1S,2R)-1-Benzyl-2-hydroxy-3-[(2R,...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](O)C(C)(C)C
Show InChI InChI=1S/C31H47N3O6/c1-30(2,3)27(37)28(38)33-23(17-21-13-9-7-10-14-21)25(35)19-32-20-26(36)24(18-22-15-11-8-12-16-22)34-29(39)40-31(4,5)6/h7-16,23-27,32,35-37H,17-20H2,1-6H3,(H,33,38)(H,34,39)/t23-,24-,25+,26+,27+/m0/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
n/an/a 1.20E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of HIV-1 protease.

Bioorg Med Chem Lett 5: 1729-1734 (1995)


Article DOI: 10.1016/0960-894X(95)00293-3
BindingDB Entry DOI: 10.7270/Q2RN37TS
More data for this
Ligand-Target Pair
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