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Compile Data Set for Download or QSAR

Found 1849 hits Enz. Inhib. hit(s) with all data for entry = 50049205   
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 [501-599]


(Human immunodeficiency virus type 1)		BDBM166
PNG
((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1-(1H-ind...)
Show SMILES O[C@H]1[C@@H](Cc2ccccc2)NC(=O)N(Cc2ccc3[nH]ncc3c2)[C@H](Cc2ccccc2)[C@@H]1O
Show InChI InChI=1S/C27H28N4O3/c32-25-23(14-18-7-3-1-4-8-18)29-27(34)31(17-20-11-12-22-21(13-20)16-28-30-22)24(26(25)33)15-19-9-5-2-6-10-19/h1-13,16,23-26,32-33H,14-15,17H2,(H,28,30)(H,29,34)/t23-,24-,25+,26+/m1/s1
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 0.320 -56.4n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company





J Med Chem 39: 3514-25 (1996)


Article DOI: 10.1021/jm9602571
BindingDB Entry DOI: 10.7270/Q2ZW1J3M
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599]


(Human immunodeficiency virus type 1)		BDBM9321
PNG
((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-[(3-hyd...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2ccc3ccccc3c2)C(=O)N(Cc2cccc(O)c2)[C@@H]1Cc1ccccc1 |r|
Show InChI InChI=1S/C37H36N2O4/c40-32-17-9-14-28(21-32)24-38-33(22-26-10-3-1-4-11-26)35(41)36(42)34(23-27-12-5-2-6-13-27)39(37(38)43)25-29-18-19-30-15-7-8-16-31(30)20-29/h1-21,33-36,40-42H,22-25H2/t33-,34-,35+,36+/m1/s1
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 0.330n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...

J Med Chem 39: 3514-25 (1996)


Article DOI: 10.1021/jm9602571
BindingDB Entry DOI: 10.7270/Q2ZW1J3M
More data for this
Ligand-Target Pair
HIV-1 protease


(Human immunodeficiency virus)		BDBM36652
PNG
(3-alkylaminoindazole cyclic urea, (c-PrCH2-))
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2ccc3[nH]nc(NC4CC4)c3c2)C(=O)N(Cc2ccc3[nH]nc(NC4CC4)c3c2)[C@@H]1Cc1ccccc1 |r|
Show InChI InChI=1S/C41H44N8O3/c50-37-35(21-25-7-3-1-4-8-25)48(23-27-11-17-33-31(19-27)39(46-44-33)42-29-13-14-29)41(52)49(36(38(37)51)22-26-9-5-2-6-10-26)24-28-12-18-34-32(20-28)40(47-45-34)43-30-15-16-30/h1-12,17-20,29-30,35-38,50-51H,13-16,21-24H2,(H2,42,44,46)(H2,43,45,47)/t35-,36-,37+,38+/m1/s1
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 0.340n/an/an/an/an/an/a5.5n/a



DuPont Merck Pharmaceutical Company



Assay Description
Protease inhibition fluorescence-based assay using cyclic ureas to inhibit HIV-protease.

Chem Biol 5: 597-608 (1998)


Article DOI: 10.1016/s1074-5521(98)90117-x
BindingDB Entry DOI: 10.7270/Q2R78CK2
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599]


(Human immunodeficiency virus type 1)		BDBM151
PNG
((4R,5S,6S,7R)-1,3-bis[(3-aminophenyl)methyl]-4,7-d...)
Show SMILES Nc1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(N)c3)C2=O)c1
Show InChI InChI=1S/C33H36N4O3/c34-27-15-7-13-25(17-27)21-36-29(19-23-9-3-1-4-10-23)31(38)32(39)30(20-24-11-5-2-6-12-24)37(33(36)40)22-26-14-8-16-28(35)18-26/h1-18,29-32,38-39H,19-22,34-35H2/t29-,30-,31+,32+/m1/s1
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 0.340 -56.2n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Ki values were determined with recombinant single-chain dimeric HIV protease and a fluorescent substrate. The use of single-chain dimeric protease a...

J Med Chem 39: 3514-25 (1996)


Article DOI: 10.1021/jm9602571
BindingDB Entry DOI: 10.7270/Q2ZW1J3M
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM150
PNG
((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis({...)
Show SMILES OCc1ccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3ccc(CO)cc3)C2=O)cc1
Show InChI InChI=1S/C35H38N2O5/c38-23-29-15-11-27(12-16-29)21-36-31(19-25-7-3-1-4-8-25)33(40)34(41)32(20-26-9-5-2-6-10-26)37(35(36)42)22-28-13-17-30(24-39)18-14-28/h1-18,31-34,38-41H,19-24H2/t31-,32-,33+,34+/m1/s1
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 0.340n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease

Bioorg Med Chem Lett 7: 1365-1370 (1997)


Article DOI: 10.1016/S0960-894X(97)00165-0
BindingDB Entry DOI: 10.7270/Q21G0M7B
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM7082
PNG
(N-(1H-1,3-benzodiazol-2-yl)-3-{[(4R,5S,6S,7R)-3-{[...)
Show SMILES CCCCCC[C@@H]1[C@H](O)[C@@H](O)[C@@H](CCCCCC)N(Cc2cccc(c2)C(=O)Nc2nc3ccccc3[nH]2)C(=O)N1Cc1cccc(c1)C(=O)Nc1nc2ccccc2[nH]1
Show InChI InChI=1S/C47H56N8O5/c1-3-5-7-9-25-39-41(56)42(57)40(26-10-8-6-4-2)55(30-32-18-16-20-34(28-32)44(59)53-46-50-37-23-13-14-24-38(37)51-46)47(60)54(39)29-31-17-15-19-33(27-31)43(58)52-45-48-35-21-11-12-22-36(35)49-45/h11-24,27-28,39-42,56-57H,3-10,25-26,29-30H2,1-2H3,(H2,48,49,52,58)(H2,50,51,53,59)/t39-,40-,41+,42+/m1/s1
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 0.350 -56.1n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...

Bioorg Med Chem Lett 8: 1077-82 (1998)


Article DOI: 10.1016/s0960-894x(98)00175-9
BindingDB Entry DOI: 10.7270/Q21G0JGN
More data for this
Ligand-Target Pair
HIV-1 protease


(Human immunodeficiency virus)		BDBM520
PNG
(1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[...)
Show SMILES CC(C)[C@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1 |r|
Show InChI InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32-,33-/m0/s1
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 0.370n/an/an/an/an/an/a5.5n/a



DuPont Merck Pharmaceutical Company



Assay Description
Protease inhibition fluorescence-based assay using cyclic ureas to inhibit HIV-protease.

Chem Biol 5: 597-608 (1998)


Article DOI: 10.1016/s1074-5521(98)90117-x
BindingDB Entry DOI: 10.7270/Q2R78CK2
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
HIV-1 protease


(Human immunodeficiency virus)		BDBM517
PNG
((2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-h...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1
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 0.370n/an/an/an/an/an/a5.5n/a



DuPont Merck Pharmaceutical Company



Assay Description
Protease inhibition fluorescence-based assay using cyclic ureas to inhibit HIV-protease.

Chem Biol 5: 597-608 (1998)


Article DOI: 10.1016/s1074-5521(98)90117-x
BindingDB Entry DOI: 10.7270/Q2R78CK2
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM7033
PNG
((4R,5S,6S,7R)-4,7-bis[(3,5-dimethoxyphenyl)methyl]...)
Show SMILES COc1cc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3cc(OC)cc(OC)c3)N(Cc3cccc(c3)C(C)=O)C(=O)N2Cc2cccc(c2)C(C)=O)cc(OC)c1
Show InChI InChI=1S/C41H46N2O9/c1-25(44)31-11-7-9-27(13-31)23-42-37(19-29-15-33(49-3)21-34(16-29)50-4)39(46)40(47)38(20-30-17-35(51-5)22-36(18-30)52-6)43(41(42)48)24-28-10-8-12-32(14-28)26(2)45/h7-18,21-22,37-40,46-47H,19-20,23-24H2,1-6H3/t37-,38-,39+,40+/m1/s1
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 0.400 -55.8n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...

J Med Chem 39: 2156-69 (1996)


Article DOI: 10.1021/jm960083n
BindingDB Entry DOI: 10.7270/Q257197T
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599]


(Human immunodeficiency virus type 1)		BDBM23
PNG
((4R,5S,6S,7R)-4,7-dibenzyl-1-(cyclopropylmethyl)-5...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(CC2CC2)C(=O)N(C\C=C\c2cn[nH]c2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C29H34N4O3/c34-27-25(16-21-8-3-1-4-9-21)32(15-7-12-24-18-30-31-19-24)29(36)33(20-23-13-14-23)26(28(27)35)17-22-10-5-2-6-11-22/h1-12,18-19,23,25-28,34-35H,13-17,20H2,(H,30,31)/b12-7+/t25-,26-,27+,28+/m1/s1
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 0.410 -55.7n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Ki values were determined with recombinant single-chain dimeric HIV protease and a fluorescent substrate. The use of single-chain dimeric protease a...

J Med Chem 39: 3514-25 (1996)


Article DOI: 10.1021/jm9602571
BindingDB Entry DOI: 10.7270/Q2ZW1J3M
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599]


(Human immunodeficiency virus type 1)		BDBM9338
PNG
((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[(...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(I)c2)C(=O)N(Cc2cccc(I)c2)[C@@H]1Cc1ccccc1 |r|
Show InChI InChI=1S/C33H32I2N2O3/c34-27-15-7-13-25(17-27)21-36-29(19-23-9-3-1-4-10-23)31(38)32(39)30(20-24-11-5-2-6-12-24)37(33(36)40)22-26-14-8-16-28(35)18-26/h1-18,29-32,38-39H,19-22H2/t29-,30-,31+,32+/m1/s1
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 0.420n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...

J Med Chem 39: 3514-25 (1996)


Article DOI: 10.1021/jm9602571
BindingDB Entry DOI: 10.7270/Q2ZW1J3M
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM7074
PNG
((4R,5S,6S,7R)-4,7-bis[(4-fluorophenyl)methyl]-5,6-...)
Show SMILES OCc1ccc(CN2[C@H](Cc3ccc(F)cc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccc(F)cc3)N(Cc3ccc(CO)cc3)C2=O)cc1
Show InChI InChI=1S/C35H36F2N2O5/c36-29-13-9-23(10-14-29)17-31-33(42)34(43)32(18-24-11-15-30(37)16-12-24)39(20-26-3-7-28(22-41)8-4-26)35(44)38(31)19-25-1-5-27(21-40)6-2-25/h1-16,31-34,40-43H,17-22H2/t31-,32-,33+,34+/m1/s1
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 0.440 -55.6n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...

Bioorg Med Chem Lett 8: 1077-82 (1998)


Article DOI: 10.1016/s0960-894x(98)00175-9
BindingDB Entry DOI: 10.7270/Q21G0JGN
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599]


(Human immunodeficiency virus type 1)		BDBM171
PNG
(3-{[(4R,5S,6S,7R)-4,7-dibenzyl-3-[(3-formylphenyl)...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(C=O)c2)C(=O)N(Cc2cccc(C=O)c2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C35H34N2O5/c38-23-29-15-7-13-27(17-29)21-36-31(19-25-9-3-1-4-10-25)33(40)34(41)32(20-26-11-5-2-6-12-26)37(35(36)42)22-28-14-8-16-30(18-28)24-39/h1-18,23-24,31-34,40-41H,19-22H2/t31-,32-,33+,34+/m1/s1
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 0.440 -55.6n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Ki values were determined with recombinant single-chain dimeric HIV protease and a fluorescent substrate. The use of single-chain dimeric protease a...

J Med Chem 39: 3514-25 (1996)


Article DOI: 10.1021/jm9602571
BindingDB Entry DOI: 10.7270/Q2ZW1J3M
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM7012
PNG
((4R,5S,6S,7R)-1,3-dibenzyl-4,7-bis(2,3-dihydro-1,4...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccc3OCCOc3c2)N(Cc2ccccc2)C(=O)N(Cc2ccccc2)[C@@H]1Cc1ccc2OCCOc2c1
Show InChI InChI=1S/C37H38N2O7/c40-35-29(19-27-11-13-31-33(21-27)45-17-15-43-31)38(23-25-7-3-1-4-8-25)37(42)39(24-26-9-5-2-6-10-26)30(36(35)41)20-28-12-14-32-34(22-28)46-18-16-44-32/h1-14,21-22,29-30,35-36,40-41H,15-20,23-24H2/t29-,30-,35+,36+/m1/s1
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 0.440 -55.6n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...

J Med Chem 40: 1465-74 (1997)


Article DOI: 10.1021/jm960839i
BindingDB Entry DOI: 10.7270/Q29021Z4
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM33
PNG
((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(6...)
Show SMILES OCCCCCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(CCCCCCO)C1=O
Show InChI InChI=1S/C31H46N2O5/c34-21-13-3-1-11-19-32-27(23-25-15-7-5-8-16-25)29(36)30(37)28(24-26-17-9-6-10-18-26)33(31(32)38)20-12-2-4-14-22-35/h5-10,15-18,27-30,34-37H,1-4,11-14,19-24H2/t27-,28-,29+,30+/m1/s1
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 0.470n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease

Bioorg Med Chem Lett 7: 1365-1370 (1997)


Article DOI: 10.1016/S0960-894X(97)00165-0
BindingDB Entry DOI: 10.7270/Q21G0M7B
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM7076
PNG
((4R,5S,6S,7R)-4,7-bis[(3,4-difluorophenyl)methyl]-...)
Show SMILES OCc1ccc(CN2[C@H](Cc3ccc(F)c(F)c3)[C@H](O)[C@@H](O)[C@@H](Cc3ccc(F)c(F)c3)N(Cc3ccc(CO)cc3)C2=O)cc1
Show InChI InChI=1S/C35H34F4N2O5/c36-27-11-9-25(13-29(27)38)15-31-33(44)34(45)32(16-26-10-12-28(37)30(39)14-26)41(18-22-3-7-24(20-43)8-4-22)35(46)40(31)17-21-1-5-23(19-42)6-2-21/h1-14,31-34,42-45H,15-20H2/t31-,32-,33+,34+/m1/s1
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 0.470 -55.4n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...

Bioorg Med Chem Lett 8: 1077-82 (1998)


Article DOI: 10.1016/s0960-894x(98)00175-9
BindingDB Entry DOI: 10.7270/Q21G0JGN
More data for this
Ligand-Target Pair
HIV-1 protease


(Human immunodeficiency virus)		BDBM518
PNG
((3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[...)
Show SMILES [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSc1ccccc1)NC(=O)c1cccc(O)c1C)[C@@H](C2)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1
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 0.530n/an/an/an/an/an/a5.5n/a



DuPont Merck Pharmaceutical Company



Assay Description
Protease inhibition fluorescence-based assay using cyclic ureas to inhibit HIV-protease.

Chem Biol 5: 597-608 (1998)


Article DOI: 10.1016/s1074-5521(98)90117-x
BindingDB Entry DOI: 10.7270/Q2R78CK2
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dimer of Gag-Pol polyprotein [501-599]


(Human immunodeficiency virus type 1)		BDBM9341
PNG
((4R,5S,6S,7R)-4,7-dibenzyl-1-butyl-5,6-dihydroxy-3...)
Show SMILES CCCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2ccc3ccccc3c2)C1=O |r|
Show InChI InChI=1S/C34H38N2O3/c1-2-3-20-35-30(22-25-12-6-4-7-13-25)32(37)33(38)31(23-26-14-8-5-9-15-26)36(34(35)39)24-27-18-19-28-16-10-11-17-29(28)21-27/h4-19,21,30-33,37-38H,2-3,20,22-24H2,1H3/t30-,31-,32+,33+/m1/s1
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 0.600n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...

J Med Chem 39: 3514-25 (1996)


Article DOI: 10.1021/jm9602571
BindingDB Entry DOI: 10.7270/Q2ZW1J3M
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599]


(Human immunodeficiency virus type 1)		BDBM183
PNG
((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis({...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)-c2cn[nH]c2)C(=O)N(Cc2cccc(c2)-c2cn[nH]c2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C39H38N6O3/c46-37-35(19-27-9-3-1-4-10-27)44(25-29-13-7-15-31(17-29)33-21-40-41-22-33)39(48)45(36(38(37)47)20-28-11-5-2-6-12-28)26-30-14-8-16-32(18-30)34-23-42-43-24-34/h1-18,21-24,35-38,46-47H,19-20,25-26H2,(H,40,41)(H,42,43)/t35-,36-,37+,38+/m1/s1
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 0.620 -54.7n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Ki values were determined with recombinant single-chain dimeric HIV protease and a fluorescent substrate. The use of single-chain dimeric protease a...

J Med Chem 39: 3514-25 (1996)


Article DOI: 10.1021/jm9602571
BindingDB Entry DOI: 10.7270/Q2ZW1J3M
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM7027
PNG
((4R,5S,6S,7R)-4,7-bis(2,3-dihydro-1,4-benzodioxin-...)
Show SMILES CC(=O)c1cc(CN2[C@H](Cc3ccc4OCCOc4c3)[C@H](O)[C@@H](O)[C@@H](Cc3ccc4OCCOc4c3)N(Cc3ccc(F)c(c3)C(C)=O)C2=O)ccc1F
Show InChI InChI=1S/C41H40F2N2O9/c1-23(46)29-15-27(3-7-31(29)42)21-44-33(17-25-5-9-35-37(19-25)53-13-11-51-35)39(48)40(49)34(18-26-6-10-36-38(20-26)54-14-12-52-36)45(41(44)50)22-28-4-8-32(43)30(16-28)24(2)47/h3-10,15-16,19-20,33-34,39-40,48-49H,11-14,17-18,21-22H2,1-2H3/t33-,34-,39+,40+/m1/s1
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 0.640 -54.6n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...

J Med Chem 40: 1465-74 (1997)


Article DOI: 10.1021/jm960839i
BindingDB Entry DOI: 10.7270/Q29021Z4
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50289440
PNG
((4R,5S,6S,7R)-1,4,7-Tribenzyl-5,6-dihydroxy-3-(5-h...)
Show SMILES OCCCCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2ccccc2)C1=O
Show InChI InChI=1S/C31H38N2O4/c34-20-12-4-11-19-32-27(21-24-13-5-1-6-14-24)29(35)30(36)28(22-25-15-7-2-8-16-25)33(31(32)37)23-26-17-9-3-10-18-26/h1-3,5-10,13-18,27-30,34-36H,4,11-12,19-23H2/t27-,28-,29+,30+/m1/s1
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 0.680n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease

Bioorg Med Chem Lett 7: 1365-1370 (1997)


Article DOI: 10.1016/S0960-894X(97)00165-0
BindingDB Entry DOI: 10.7270/Q21G0M7B
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM7018
PNG
((4R,5S,6S,7R)-1,3-dibenzyl-5,6-dihydroxy-4,7-bis[(...)
Show SMILES CN1CCOc2ccc(C[C@@H]3[C@H](O)[C@@H](O)[C@@H](Cc4ccc5OCCN(C)c5c4)N(Cc4ccccc4)C(=O)N3Cc3ccccc3)cc12
Show InChI InChI=1S/C39H44N4O5/c1-40-17-19-47-35-15-13-29(21-31(35)40)23-33-37(44)38(45)34(24-30-14-16-36-32(22-30)41(2)18-20-48-36)43(26-28-11-7-4-8-12-28)39(46)42(33)25-27-9-5-3-6-10-27/h3-16,21-22,33-34,37-38,44-45H,17-20,23-26H2,1-2H3/t33-,34-,37+,38+/m1/s1
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 0.700 -54.4n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...

J Med Chem 40: 1465-74 (1997)


Article DOI: 10.1021/jm960839i
BindingDB Entry DOI: 10.7270/Q29021Z4
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50289437
PNG
(3-[(4R,5S,6S,7R)-4,7-Dibenzyl-5,6-dihydroxy-3-(5-h...)
Show SMILES CCOC(=O)c1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(CCCCCO)C2=O)c1
Show InChI InChI=1S/C34H42N2O6/c1-2-42-33(40)28-18-12-17-27(21-28)24-36-30(23-26-15-8-4-9-16-26)32(39)31(38)29(22-25-13-6-3-7-14-25)35(34(36)41)19-10-5-11-20-37/h3-4,6-9,12-18,21,29-32,37-39H,2,5,10-11,19-20,22-24H2,1H3/t29-,30-,31+,32+/m1/s1
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 0.720n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease

Bioorg Med Chem Lett 7: 1365-1370 (1997)


Article DOI: 10.1016/S0960-894X(97)00165-0
BindingDB Entry DOI: 10.7270/Q21G0M7B
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50069200
PNG
((4R,5S,6S,7R)-1,3-Dibenzyl-5,6-dihydroxy-4,7-bis-[...)
Show SMILES OCCOc1ccc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3ccc(OCCO)cc3)N(Cc3ccccc3)C(=O)N2Cc2ccccc2)cc1
Show InChI InChI=1S/C37H42N2O7/c40-19-21-45-31-15-11-27(12-16-31)23-33-35(42)36(43)34(24-28-13-17-32(18-14-28)46-22-20-41)39(26-30-9-5-2-6-10-30)37(44)38(33)25-29-7-3-1-4-8-29/h1-18,33-36,40-43H,19-26H2/t33-,34-,35+,36+/m1/s1
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 0.760n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
HIV protease inhibition.

Bioorg Med Chem Lett 8: 823-8 (1999)


BindingDB Entry DOI: 10.7270/Q2DR2TMP
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599]


(Human immunodeficiency virus type 1)		BDBM24
PNG
((4R,5S,6S,7R)-4,7-dibenzyl-1-(cyclopropylmethyl)-5...)
Show SMILES OCCCCCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(CC2CC2)C1=O
Show InChI InChI=1S/C29H40N2O4/c32-18-10-2-1-9-17-30-25(19-22-11-5-3-6-12-22)27(33)28(34)26(20-23-13-7-4-8-14-23)31(29(30)35)21-24-15-16-24/h3-8,11-14,24-28,32-34H,1-2,9-10,15-21H2/t25-,26-,27+,28+/m1/s1
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 0.800 -54.0n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Ki values were determined with recombinant single-chain dimeric HIV protease and a fluorescent substrate. The use of single-chain dimeric protease a...

J Med Chem 39: 3514-25 (1996)


Article DOI: 10.1021/jm9602571
BindingDB Entry DOI: 10.7270/Q2ZW1J3M
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50069205
PNG
((4R,5S,6S,7R)-1,3-Dibenzyl-5,6-dihydroxy-4,7-bis-[...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccc(OCc3ccncc3)cc2)N(Cc2ccccc2)C(=O)N(Cc2ccccc2)[C@@H]1Cc1ccc(OCc2ccncc2)cc1
Show InChI InChI=1S/C45H44N4O5/c50-43-41(27-33-11-15-39(16-12-33)53-31-37-19-23-46-24-20-37)48(29-35-7-3-1-4-8-35)45(52)49(30-36-9-5-2-6-10-36)42(44(43)51)28-34-13-17-40(18-14-34)54-32-38-21-25-47-26-22-38/h1-26,41-44,50-51H,27-32H2/t41-,42-,43+,44+/m1/s1
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 0.840n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
HIV protease inhibition.

Bioorg Med Chem Lett 8: 823-8 (1999)


BindingDB Entry DOI: 10.7270/Q2DR2TMP
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM7066
PNG
((4R,5S,6S,7R)-1,3-bis(cyclopropylmethyl)-5,6-dihyd...)
Show SMILES COc1cccc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3cccc(OC)c3)N(CC3CC3)C(=O)N2CC2CC2)c1
Show InChI InChI=1S/C29H38N2O5/c1-35-23-7-3-5-21(13-23)15-25-27(32)28(33)26(16-22-6-4-8-24(14-22)36-2)31(18-20-11-12-20)29(34)30(25)17-19-9-10-19/h3-8,13-14,19-20,25-28,32-33H,9-12,15-18H2,1-2H3/t25-,26-,27+,28+/m1/s1
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 0.870n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...

J Med Chem 39: 2156-69 (1996)


Article DOI: 10.1021/jm960083n
BindingDB Entry DOI: 10.7270/Q257197T
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599]


(Human immunodeficiency virus type 1)		BDBM9327
PNG
((4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis[(3-chlorophenyl...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(Cl)c2)C(=O)N(Cc2cccc(Cl)c2)[C@@H]1Cc1ccccc1 |r|
Show InChI InChI=1S/C33H32Cl2N2O3/c34-27-15-7-13-25(17-27)21-36-29(19-23-9-3-1-4-10-23)31(38)32(39)30(20-24-11-5-2-6-12-24)37(33(36)40)22-26-14-8-16-28(35)18-26/h1-18,29-32,38-39H,19-22H2/t29-,30-,31+,32+/m1/s1
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 0.890n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...

J Med Chem 39: 3514-25 (1996)


Article DOI: 10.1021/jm9602571
BindingDB Entry DOI: 10.7270/Q2ZW1J3M
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599]


(Human immunodeficiency virus type 1)		BDBM9319
PNG
((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-{[4-(hy...)
Show SMILES OCc1ccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3ccc4ccccc4c3)C2=O)cc1 |r|
Show InChI InChI=1S/C38H38N2O4/c41-26-30-17-15-29(16-18-30)24-39-34(22-27-9-3-1-4-10-27)36(42)37(43)35(23-28-11-5-2-6-12-28)40(38(39)44)25-31-19-20-32-13-7-8-14-33(32)21-31/h1-21,34-37,41-43H,22-26H2/t34-,35-,36+,37+/m1/s1
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 0.930n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...

J Med Chem 39: 3514-25 (1996)


Article DOI: 10.1021/jm9602571
BindingDB Entry DOI: 10.7270/Q2ZW1J3M
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM25
PNG
((4R,5S,6S,7R)-4,7-dibenzyl-1-(cyclopropylmethyl)-5...)
Show SMILES OCCCCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(CC2CC2)C1=O
Show InChI InChI=1S/C28H38N2O4/c31-17-9-3-8-16-29-24(18-21-10-4-1-5-11-21)26(32)27(33)25(19-22-12-6-2-7-13-22)30(28(29)34)20-23-14-15-23/h1-2,4-7,10-13,23-27,31-33H,3,8-9,14-20H2/t24-,25-,26+,27+/m1/s1
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 0.990n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease

Bioorg Med Chem Lett 7: 1365-1370 (1997)


Article DOI: 10.1016/S0960-894X(97)00165-0
BindingDB Entry DOI: 10.7270/Q21G0M7B
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599]


(Human immunodeficiency virus type 1)		BDBM25
PNG
((4R,5S,6S,7R)-4,7-dibenzyl-1-(cyclopropylmethyl)-5...)
Show SMILES OCCCCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(CC2CC2)C1=O
Show InChI InChI=1S/C28H38N2O4/c31-17-9-3-8-16-29-24(18-21-10-4-1-5-11-21)26(32)27(33)25(19-22-12-6-2-7-13-22)30(28(29)34)20-23-14-15-23/h1-2,4-7,10-13,23-27,31-33H,3,8-9,14-20H2/t24-,25-,26+,27+/m1/s1
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 0.990 -53.5n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Ki values were determined with recombinant single-chain dimeric HIV protease and a fluorescent substrate. The use of single-chain dimeric protease a...

J Med Chem 39: 3514-25 (1996)


Article DOI: 10.1021/jm9602571
BindingDB Entry DOI: 10.7270/Q2ZW1J3M
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM7016
PNG
((4R,5S,6S,7R)-4,7-bis(2H-1,3-benzodioxol-5-ylmethy...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccc3OCOc3c2)N(Cc2ccccc2)C(=O)N(Cc2ccccc2)[C@@H]1Cc1ccc2OCOc2c1 |r|
Show InChI InChI=1S/C35H34N2O7/c38-33-27(15-25-11-13-29-31(17-25)43-21-41-29)36(19-23-7-3-1-4-8-23)35(40)37(20-24-9-5-2-6-10-24)28(34(33)39)16-26-12-14-30-32(18-26)44-22-42-30/h1-14,17-18,27-28,33-34,38-39H,15-16,19-22H2/t27-,28-,33+,34+/m1/s1
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 1 -53.4n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...

J Med Chem 40: 1465-74 (1997)


Article DOI: 10.1021/jm960839i
BindingDB Entry DOI: 10.7270/Q29021Z4
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599]


(Human immunodeficiency virus type 1)		BDBM9320
PNG
((4R,5S,6S,7R)-1-[(3-aminophenyl)methyl]-4,7-dibenz...)
Show SMILES Nc1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3ccc4ccccc4c3)C2=O)c1 |r|
Show InChI InChI=1S/C37H37N3O3/c38-32-17-9-14-28(21-32)24-39-33(22-26-10-3-1-4-11-26)35(41)36(42)34(23-27-12-5-2-6-13-27)40(37(39)43)25-29-18-19-30-15-7-8-16-31(30)20-29/h1-21,33-36,41-42H,22-25,38H2/t33-,34-,35+,36+/m1/s1
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 1n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...

J Med Chem 39: 3514-25 (1996)


Article DOI: 10.1021/jm9602571
BindingDB Entry DOI: 10.7270/Q2ZW1J3M
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM7051
PNG
((4R,5S,6S,7R)-1,3-dibenzyl-5,6-dihydroxy-4,7-bis[(...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccc(O)cc2)N(Cc2ccccc2)C(=O)N(Cc2ccccc2)[C@@H]1Cc1ccc(O)cc1
Show InChI InChI=1S/C33H34N2O5/c36-27-15-11-23(12-16-27)19-29-31(38)32(39)30(20-24-13-17-28(37)18-14-24)35(22-26-9-5-2-6-10-26)33(40)34(29)21-25-7-3-1-4-8-25/h1-18,29-32,36-39H,19-22H2/t29-,30-,31+,32+/m1/s1
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 1.10n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...

J Med Chem 39: 2156-69 (1996)


Article DOI: 10.1021/jm960083n
BindingDB Entry DOI: 10.7270/Q257197T
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM7036
PNG
((4R,5S,6S,7R)-1,3-dibenzyl-5,6-dihydroxy-4,7-bis({...)
Show SMILES CC(C)c1ccc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3ccc(cc3)C(C)C)N(Cc3ccccc3)C(=O)N2Cc2ccccc2)cc1
Show InChI InChI=1S/C39H46N2O3/c1-27(2)33-19-15-29(16-20-33)23-35-37(42)38(43)36(24-30-17-21-34(22-18-30)28(3)4)41(26-32-13-9-6-10-14-32)39(44)40(35)25-31-11-7-5-8-12-31/h5-22,27-28,35-38,42-43H,23-26H2,1-4H3/t35-,36-,37+,38+/m1/s1
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 1.10 -53.2n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...

J Med Chem 39: 2156-69 (1996)


Article DOI: 10.1021/jm960083n
BindingDB Entry DOI: 10.7270/Q257197T
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599]


(Human immunodeficiency virus type 1)		BDBM26
PNG
((4R,5S,6S,7R)-4,7-dibenzyl-1-butyl-3-(cyclopropylm...)
Show SMILES CCCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(CC2CC2)C1=O
Show InChI InChI=1S/C27H36N2O3/c1-2-3-16-28-23(17-20-10-6-4-7-11-20)25(30)26(31)24(18-21-12-8-5-9-13-21)29(27(28)32)19-22-14-15-22/h4-13,22-26,30-31H,2-3,14-19H2,1H3/t23-,24-,25+,26+/m1/s1
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 1.10 -53.2n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Ki values were determined with recombinant single-chain dimeric HIV protease and a fluorescent substrate. The use of single-chain dimeric protease a...

J Med Chem 39: 3514-25 (1996)


Article DOI: 10.1021/jm9602571
BindingDB Entry DOI: 10.7270/Q2ZW1J3M
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM7051
PNG
((4R,5S,6S,7R)-1,3-dibenzyl-5,6-dihydroxy-4,7-bis[(...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccc(O)cc2)N(Cc2ccccc2)C(=O)N(Cc2ccccc2)[C@@H]1Cc1ccc(O)cc1
Show InChI InChI=1S/C33H34N2O5/c36-27-15-11-23(12-16-27)19-29-31(38)32(39)30(20-24-13-17-28(37)18-14-24)35(22-26-9-5-2-6-10-26)33(40)34(29)21-25-7-3-1-4-8-25/h1-18,29-32,36-39H,19-22H2/t29-,30-,31+,32+/m1/s1
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 1.10n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
HIV protease inhibition.

Bioorg Med Chem Lett 8: 823-8 (1999)


BindingDB Entry DOI: 10.7270/Q2DR2TMP
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599]


(Human immunodeficiency virus type 1)		BDBM9340
PNG
((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1-(naphth...)
Show SMILES CCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2ccc3ccccc3c2)C1=O |r|
Show InChI InChI=1S/C33H36N2O3/c1-2-19-34-29(21-24-11-5-3-6-12-24)31(36)32(37)30(22-25-13-7-4-8-14-25)35(33(34)38)23-26-17-18-27-15-9-10-16-28(27)20-26/h3-18,20,29-32,36-37H,2,19,21-23H2,1H3/t29-,30-,31+,32+/m1/s1
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 1.10n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...

J Med Chem 39: 3514-25 (1996)


Article DOI: 10.1021/jm9602571
BindingDB Entry DOI: 10.7270/Q2ZW1J3M
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM7017
PNG
((4R,5S,6S,7R)-1,3-dibenzyl-4,7-bis(2,3-dihydro-1-b...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccc3OCCc3c2)N(Cc2ccccc2)C(=O)N(Cc2ccccc2)[C@@H]1Cc1ccc2OCCc2c1
Show InChI InChI=1S/C37H38N2O5/c40-35-31(21-27-11-13-33-29(19-27)15-17-43-33)38(23-25-7-3-1-4-8-25)37(42)39(24-26-9-5-2-6-10-26)32(36(35)41)22-28-12-14-34-30(20-28)16-18-44-34/h1-14,19-20,31-32,35-36,40-41H,15-18,21-24H2/t31-,32-,35+,36+/m1/s1
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 1.20 -53.0n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...

J Med Chem 40: 1465-74 (1997)


Article DOI: 10.1021/jm960839i
BindingDB Entry DOI: 10.7270/Q29021Z4
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599]


(Human immunodeficiency virus type 1)		BDBM27
PNG
((4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis(cyclobutylmethy...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(CC2CCC2)C(=O)N(CC2CCC2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C29H38N2O3/c32-27-25(17-21-9-3-1-4-10-21)30(19-23-13-7-14-23)29(34)31(20-24-15-8-16-24)26(28(27)33)18-22-11-5-2-6-12-22/h1-6,9-12,23-28,32-33H,7-8,13-20H2/t25-,26-,27+,28+/m1/s1
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 1.30 -52.8n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Ki values were determined with recombinant single-chain dimeric HIV protease and a fluorescent substrate. The use of single-chain dimeric protease a...

J Med Chem 39: 3514-25 (1996)


Article DOI: 10.1021/jm9602571
BindingDB Entry DOI: 10.7270/Q2ZW1J3M
More data for this
Ligand-Target Pair
HIV-1 protease


(Human immunodeficiency virus)		BDBM36654
PNG
(3-alkylaminoindazole cyclic urea, (-(CH2)4-))
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2ccc3[nH]nc(NC4CCC4)c3c2)C(=O)N(Cc2ccc3[nH]nc(NC4CCC4)c3c2)[C@@H]1Cc1ccccc1 |r|
Show InChI InChI=1S/C43H48N8O3/c52-39-37(23-27-9-3-1-4-10-27)50(25-29-17-19-35-33(21-29)41(48-46-35)44-31-13-7-14-31)43(54)51(38(40(39)53)24-28-11-5-2-6-12-28)26-30-18-20-36-34(22-30)42(49-47-36)45-32-15-8-16-32/h1-6,9-12,17-22,31-32,37-40,52-53H,7-8,13-16,23-26H2,(H2,44,46,48)(H2,45,47,49)/t37-,38-,39+,40+/m1/s1
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 1.30n/an/an/an/an/an/a5.5n/a



DuPont Merck Pharmaceutical Company



Assay Description
Protease inhibition fluorescence-based assay using cyclic ureas to inhibit HIV-protease.

Chem Biol 5: 597-608 (1998)


Article DOI: 10.1016/s1074-5521(98)90117-x
BindingDB Entry DOI: 10.7270/Q2R78CK2
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599]


(Human immunodeficiency virus type 1)		BDBM9329
PNG
((4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis[(3-bromophenyl)...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(Br)c2)C(=O)N(Cc2cccc(Br)c2)[C@@H]1Cc1ccccc1 |r|
Show InChI InChI=1S/C33H32Br2N2O3/c34-27-15-7-13-25(17-27)21-36-29(19-23-9-3-1-4-10-23)31(38)32(39)30(20-24-11-5-2-6-12-24)37(33(36)40)22-26-14-8-16-28(35)18-26/h1-18,29-32,38-39H,19-22H2/t29-,30-,31+,32+/m1/s1
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 1.40n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...

J Med Chem 39: 3514-25 (1996)


Article DOI: 10.1021/jm9602571
BindingDB Entry DOI: 10.7270/Q2ZW1J3M
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599]


(Human immunodeficiency virus type 1)		BDBM174
PNG
((4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis[(3-butanoylphen...)
Show SMILES CCCC(=O)c1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(c3)C(=O)CCC)C2=O)c1
Show InChI InChI=1S/C41H46N2O5/c1-3-13-37(44)33-21-11-19-31(23-33)27-42-35(25-29-15-7-5-8-16-29)39(46)40(47)36(26-30-17-9-6-10-18-30)43(41(42)48)28-32-20-12-22-34(24-32)38(45)14-4-2/h5-12,15-24,35-36,39-40,46-47H,3-4,13-14,25-28H2,1-2H3/t35-,36-,39+,40+/m1/s1
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 1.40 -52.6n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Ki values were determined with recombinant single-chain dimeric HIV protease and a fluorescent substrate. The use of single-chain dimeric protease a...

J Med Chem 39: 3514-25 (1996)


Article DOI: 10.1021/jm9602571
BindingDB Entry DOI: 10.7270/Q2ZW1J3M
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599]


(Human immunodeficiency virus type 1)		BDBM9342
PNG
((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1-(naphth...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2ccc3ccccc3c2)C(=O)N(CC=C)[C@@H]1Cc1ccccc1 |r|
Show InChI InChI=1S/C33H34N2O3/c1-2-19-34-29(21-24-11-5-3-6-12-24)31(36)32(37)30(22-25-13-7-4-8-14-25)35(33(34)38)23-26-17-18-27-15-9-10-16-28(27)20-26/h2-18,20,29-32,36-37H,1,19,21-23H2/t29-,30-,31+,32+/m1/s1
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 1.40n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...

J Med Chem 39: 3514-25 (1996)


Article DOI: 10.1021/jm9602571
BindingDB Entry DOI: 10.7270/Q2ZW1J3M
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599]


(Human immunodeficiency virus type 1)		BDBM28
PNG
((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(5...)
Show SMILES OCCCCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(CCCCCO)C1=O
Show InChI InChI=1S/C29H42N2O5/c32-19-11-3-9-17-30-25(21-23-13-5-1-6-14-23)27(34)28(35)26(22-24-15-7-2-8-16-24)31(29(30)36)18-10-4-12-20-33/h1-2,5-8,13-16,25-28,32-35H,3-4,9-12,17-22H2/t25-,26-,27+,28+/m1/s1
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 1.40 -52.6n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Ki values were determined with recombinant single-chain dimeric HIV protease and a fluorescent substrate. The use of single-chain dimeric protease a...

J Med Chem 39: 3514-25 (1996)


Article DOI: 10.1021/jm9602571
BindingDB Entry DOI: 10.7270/Q2ZW1J3M
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599]


(Human immunodeficiency virus type 1)		BDBM9325
PNG
((4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis[(4-fluorophenyl...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2ccc(F)cc2)C(=O)N(Cc2ccc(F)cc2)[C@@H]1Cc1ccccc1 |r|
Show InChI InChI=1S/C33H32F2N2O3/c34-27-15-11-25(12-16-27)21-36-29(19-23-7-3-1-4-8-23)31(38)32(39)30(20-24-9-5-2-6-10-24)37(33(36)40)22-26-13-17-28(35)18-14-26/h1-18,29-32,38-39H,19-22H2/t29-,30-,31+,32+/m1/s1
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 1.40n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...

J Med Chem 39: 3514-25 (1996)


Article DOI: 10.1021/jm9602571
BindingDB Entry DOI: 10.7270/Q2ZW1J3M
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM28
PNG
((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(5...)
Show SMILES OCCCCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(CCCCCO)C1=O
Show InChI InChI=1S/C29H42N2O5/c32-19-11-3-9-17-30-25(21-23-13-5-1-6-14-23)27(34)28(35)26(22-24-15-7-2-8-16-24)31(29(30)36)18-10-4-12-20-33/h1-2,5-8,13-16,25-28,32-35H,3-4,9-12,17-22H2/t25-,26-,27+,28+/m1/s1
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 1.40n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease

Bioorg Med Chem Lett 7: 1365-1370 (1997)


Article DOI: 10.1016/S0960-894X(97)00165-0
BindingDB Entry DOI: 10.7270/Q21G0M7B
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM7032
PNG
((4R,5S,6S,7R)-4,7-bis(2H-1,3-benzodioxol-5-ylmethy...)
Show SMILES CC(=O)c1cc(CN2[C@H](Cc3ccc4OCOc4c3)[C@H](O)[C@@H](O)[C@@H](Cc3ccc4OCOc4c3)N(Cc3ccc(F)c(c3)C(C)=O)C2=O)ccc1F
Show InChI InChI=1S/C39H36F2N2O9/c1-21(44)27-11-25(3-7-29(27)40)17-42-31(13-23-5-9-33-35(15-23)51-19-49-33)37(46)38(47)32(14-24-6-10-34-36(16-24)52-20-50-34)43(39(42)48)18-26-4-8-30(41)28(12-26)22(2)45/h3-12,15-16,31-32,37-38,46-47H,13-14,17-20H2,1-2H3/t31-,32-,37+,38+/m1/s1
PDB

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PubMed
 1.5 -52.4n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...

J Med Chem 39: 2156-69 (1996)


Article DOI: 10.1021/jm960083n
BindingDB Entry DOI: 10.7270/Q257197T
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599]


(Human immunodeficiency virus type 1)		BDBM9343
PNG
((4R,5S,6S,7R)-4,7-dibenzyl-1-(cyclopropylmethyl)-5...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2ccc3ccccc3c2)C(=O)N(CC2CC2)[C@@H]1Cc1ccccc1 |r|
Show InChI InChI=1S/C34H36N2O3/c37-32-30(20-24-9-3-1-4-10-24)35(22-26-15-16-26)34(39)36(31(33(32)38)21-25-11-5-2-6-12-25)23-27-17-18-28-13-7-8-14-29(28)19-27/h1-14,17-19,26,30-33,37-38H,15-16,20-23H2/t30-,31-,32+,33+/m1/s1
PDB
MMDB

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PubMed
 1.5n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...

J Med Chem 39: 3514-25 (1996)


Article DOI: 10.1021/jm9602571
BindingDB Entry DOI: 10.7270/Q2ZW1J3M
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599]


(Human immunodeficiency virus type 1)		BDBM29
PNG
((4R,5S,6S,7R)-4,7-dibenzyl-1,3-dibutyl-5,6-dihydro...)
Show SMILES CCCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(CCCC)C1=O
Show InChI InChI=1S/C27H38N2O3/c1-3-5-17-28-23(19-21-13-9-7-10-14-21)25(30)26(31)24(20-22-15-11-8-12-16-22)29(27(28)32)18-6-4-2/h7-16,23-26,30-31H,3-6,17-20H2,1-2H3/t23-,24-,25+,26+/m1/s1
PDB
MMDB

UniProtKB/SwissProt

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DrugBank
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CHEMBL
PC cid
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UniChem

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Article
PubMed
 1.60 -52.2n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Ki values were determined with recombinant single-chain dimeric HIV protease and a fluorescent substrate. The use of single-chain dimeric protease a...

J Med Chem 39: 3514-25 (1996)


Article DOI: 10.1021/jm9602571
BindingDB Entry DOI: 10.7270/Q2ZW1J3M
More data for this
Ligand-Target Pair
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