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Compile Data Set for Download or QSAR

Found 94 hits Enz. Inhib. hit(s) with all data for entry = 50037096   
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)		BDBM50121507
PNG
(2-{[2,5-Bis-benzyloxy-3,4-dihydroxy-5-(2-hydroxy-i...)
Show SMILES CC(C)C(N(C)C(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)NC1[C@@H](O)Cc2ccccc12)C(O)=O
Show InChI InChI=1S/C35H42N2O9/c1-21(2)28(35(43)44)37(3)34(42)32(46-20-23-14-8-5-9-15-23)30(40)29(39)31(45-19-22-12-6-4-7-13-22)33(41)36-27-25-17-11-10-16-24(25)18-26(27)38/h4-17,21,26-32,38-40H,18-20H2,1-3H3,(H,36,41)(H,43,44)/t26-,27?,28?,29+,30+,31+,32+/m0/s1
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 0.0540n/an/a 4.42n/an/a 5.97E+6n/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Association rate constant for the interaction between inhibitor and HIV-1 protease

J Med Chem 45: 5430-9 (2002)


BindingDB Entry DOI: 10.7270/Q2GH9JP4
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM854
PNG
(C2-Symmetric inhibitor 12 | CHEMBL127045 | N1,N6-B...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccc(\C=C\C(=O)OC)cc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccc(\C=C\C(=O)OC)cc1)C(=O)N[C@@H](C(C)C)C(=O)NC)C(C)C |r|
Show InChI InChI=1S/C40H54N4O12/c1-23(2)31(37(49)41-5)43-39(51)35(55-21-27-13-9-25(10-14-27)17-19-29(45)53-7)33(47)34(48)36(40(52)44-32(24(3)4)38(50)42-6)56-22-28-15-11-26(12-16-28)18-20-30(46)54-8/h9-20,23-24,31-36,47-48H,21-22H2,1-8H3,(H,41,49)(H,42,50)(H,43,51)(H,44,52)/b19-17+,20-18+/t31-,32-,33+,34+,35+,36+/m0/s1
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 0.0900n/an/a 1.95n/an/a 2.04E+5n/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Association rate constant for the interaction between inhibitor and HIV-1 protease

J Med Chem 45: 5430-9 (2002)


BindingDB Entry DOI: 10.7270/Q2GH9JP4
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50121505
PNG
(2,5-Bis-benzyloxy-3,4-dihydroxy-hexanedioic acid b...)
Show SMILES O[C@H]([C@@H](O)[C@@H](OCc1ccccc1)C(=O)NC1[C@H](O)Cc2ccccc12)[C@@H](OCc1ccccc1)C(=O)NCc1ccccc1
Show InChI InChI=1S/C36H38N2O7/c39-29-20-27-18-10-11-19-28(27)30(29)38-36(43)34(45-23-26-16-8-3-9-17-26)32(41)31(40)33(44-22-25-14-6-2-7-15-25)35(42)37-21-24-12-4-1-5-13-24/h1-19,29-34,39-41H,20-23H2,(H,37,42)(H,38,43)/t29-,30?,31-,32-,33-,34-/m1/s1
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 0.100n/an/a 70n/an/a 1.01E+5n/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Association rate constant for the interaction between inhibitor and HIV-1 protease

J Med Chem 45: 5430-9 (2002)


BindingDB Entry DOI: 10.7270/Q2GH9JP4
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM18137
PNG
(AMP | CHEMBL752 | US11185100, TABLE 7.3 | [(2R,3S,...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
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 0.230n/an/a 1.13n/an/a 4.43E+6n/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Association rate constant for the interaction between inhibitor and HIV-1 protease

J Med Chem 45: 5430-9 (2002)


BindingDB Entry DOI: 10.7270/Q2GH9JP4
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50121499
PNG
(5,6-Dihydroxy-1,3-bis-(4-hydroxymethyl-benzyl)-4,7...)
Show SMILES OCc1ccc(CN2C(COc3ccccc3)[C@H](O)[C@@H](O)C(COc3ccccc3)N(Cc3ccc(CO)cc3)C2=O)cc1
Show InChI InChI=1S/C35H38N2O7/c38-21-27-15-11-25(12-16-27)19-36-31(23-43-29-7-3-1-4-8-29)33(40)34(41)32(24-44-30-9-5-2-6-10-30)37(35(36)42)20-26-13-17-28(22-39)18-14-26/h1-18,31-34,38-41H,19-24H2/t31?,32?,33-,34-/m0/s1
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 0.230n/an/a 7n/an/a 7.06E+9n/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Association rate constant for the interaction between inhibitor and HIV-1 protease

J Med Chem 45: 5430-9 (2002)


BindingDB Entry DOI: 10.7270/Q2GH9JP4
More data for this
Ligand-Target Pair
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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 0.230n/an/a 0.315n/an/a 8.17E+5n/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Association rate constant for the interaction between inhibitor and HIV-1 protease

J Med Chem 45: 5430-9 (2002)


BindingDB Entry DOI: 10.7270/Q2GH9JP4
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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 0.270n/an/a 3.83n/an/a 2.52E+10n/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Association rate constant for the interaction between inhibitor and HIV-1 protease

J Med Chem 45: 5430-9 (2002)


BindingDB Entry DOI: 10.7270/Q2GH9JP4
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM855
PNG
((2R,3R,4R,5R)-3,4-dihydroxy-2,5-bis({[4-(2-hydroxy...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccc(cc1)C1CCCC(=O)C1=O)[C@H](O)[C@@H](O)[C@@H](OCc1ccc(cc1)C1CCCC(=O)C1=O)C(=O)N[C@@H](C(C)C)C(=O)NC)C(C)C |r|
Show InChI InChI=1S/C44H58N4O12/c1-23(2)33(41(55)45-5)47-43(57)39(59-21-25-13-17-27(18-14-25)29-9-7-11-31(49)35(29)51)37(53)38(54)40(44(58)48-34(24(3)4)42(56)46-6)60-22-26-15-19-28(20-16-26)30-10-8-12-32(50)36(30)52/h13-20,23-24,29-30,33-34,37-40,53-54H,7-12,21-22H2,1-6H3,(H,45,55)(H,46,56)(H,47,57)(H,48,58)/t29?,30?,33-,34-,37+,38+,39+,40+/m0/s1
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 0.300n/an/a 18n/an/a 2.93E+4n/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Association rate constant for the interaction between inhibitor and HIV-1 protease

J Med Chem 45: 5430-9 (2002)


BindingDB Entry DOI: 10.7270/Q2GH9JP4
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM845
PNG
((2R,3R,4R,5R)-2,5-bis[(4-bromophenyl)methoxy]-3,4-...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccc(Br)cc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccc(Br)cc1)C(=O)N[C@@H](C(C)C)C(=O)NC)C(C)C |r|
Show InChI InChI=1S/C32H44Br2N4O8/c1-17(2)23(29(41)35-5)37-31(43)27(45-15-19-7-11-21(33)12-8-19)25(39)26(40)28(46-16-20-9-13-22(34)14-10-20)32(44)38-24(18(3)4)30(42)36-6/h7-14,17-18,23-28,39-40H,15-16H2,1-6H3,(H,35,41)(H,36,42)(H,37,43)(H,38,44)/t23-,24-,25+,26+,27+,28+/m0/s1
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 0.300n/an/a 21n/an/a 8.89E+5n/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Association rate constant for the interaction between inhibitor and HIV-1 protease

J Med Chem 45: 5430-9 (2002)


BindingDB Entry DOI: 10.7270/Q2GH9JP4
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		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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 0.310n/an/a 1.07n/an/a 1.53E+6n/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Association rate constant for the interaction between inhibitor and HIV-1 protease

J Med Chem 45: 5430-9 (2002)


BindingDB Entry DOI: 10.7270/Q2GH9JP4
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM348
PNG
((2R,3R,4R,5R)-2,5-bis(benzyloxy)-3,4-dihydroxy-N,N...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)NC)C(C)C |r|
Show InChI InChI=1S/C32H46N4O8/c1-19(2)23(29(39)33-5)35-31(41)27(43-17-21-13-9-7-10-14-21)25(37)26(38)28(44-18-22-15-11-8-12-16-22)32(42)36-24(20(3)4)30(40)34-6/h7-16,19-20,23-28,37-38H,17-18H2,1-6H3,(H,33,39)(H,34,40)(H,35,41)(H,36,42)/t23-,24-,25+,26+,27+,28+/m0/s1
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 0.400n/an/a 11n/an/a 3.55E+5n/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Association rate constant for the interaction between inhibitor and HIV-1 protease

J Med Chem 45: 5430-9 (2002)


BindingDB Entry DOI: 10.7270/Q2GH9JP4
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50366785
PNG
(NELFINAVIR)
Show SMILES Cc1c(O)cccc1C(=O)N[C@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=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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 0.540n/an/a 1.64n/an/a 6.63E+5n/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Association rate constant for the interaction between inhibitor and HIV-1 protease

J Med Chem 45: 5430-9 (2002)


BindingDB Entry DOI: 10.7270/Q2GH9JP4
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM853
PNG
((2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(1S)-2-methyl...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccc(cc1)-c1nccs1)[C@H](O)[C@@H](O)[C@@H](OCc1ccc(cc1)-c1nccs1)C(=O)N[C@@H](C(C)C)C(=O)NC)C(C)C |r|
Show InChI InChI=1S/C38H48N6O8S2/c1-21(2)27(33(47)39-5)43-35(49)31(51-19-23-7-11-25(12-8-23)37-41-15-17-53-37)29(45)30(46)32(36(50)44-28(22(3)4)34(48)40-6)52-20-24-9-13-26(14-10-24)38-42-16-18-54-38/h7-18,21-22,27-32,45-46H,19-20H2,1-6H3,(H,39,47)(H,40,48)(H,43,49)(H,44,50)/t27-,28-,29+,30+,31+,32+/m0/s1
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 0.550n/an/a 0.643n/an/a 4.77E+5n/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Association rate constant for the interaction between inhibitor and HIV-1 protease

J Med Chem 45: 5430-9 (2002)


BindingDB Entry DOI: 10.7270/Q2GH9JP4
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		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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 0.590n/an/a 0.608n/an/a 3.92E+6n/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Association rate constant for the interaction between inhibitor and HIV-1 protease

J Med Chem 45: 5430-9 (2002)


BindingDB Entry DOI: 10.7270/Q2GH9JP4
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50121502
PNG
(2,5-Bis-benzyloxy-3,4-dihydroxy-hexanedioic acid b...)
Show SMILES O[C@H]([C@@H](O)[C@@H](OCc1ccccc1)C(=O)NC1[C@H](O)Cc2ccccc12)[C@@H](OCc1ccccc1)C(=O)NC1[C@@H](O)Cc2ccccc12
Show InChI InChI=1S/C38H40N2O8/c41-29-19-25-15-7-9-17-27(25)31(29)39-37(45)35(47-21-23-11-3-1-4-12-23)33(43)34(44)36(48-22-24-13-5-2-6-14-24)38(46)40-32-28-18-10-8-16-26(28)20-30(32)42/h1-18,29-36,41-44H,19-22H2,(H,39,45)(H,40,46)/t29-,30+,31?,32?,33-,34-,35-,36-/m1/s1
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 0.600n/an/a 14n/an/a 6.39E+6n/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Association rate constant for the interaction between inhibitor and HIV-1 protease

J Med Chem 45: 5430-9 (2002)


BindingDB Entry DOI: 10.7270/Q2GH9JP4
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM852
PNG
((2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(1S)-2-methyl...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccc(cc1)-c1ccccn1)[C@H](O)[C@@H](O)[C@@H](OCc1ccc(cc1)-c1ccccn1)C(=O)N[C@@H](C(C)C)C(=O)NC)C(C)C |r|
Show InChI InChI=1S/C42H52N6O8/c1-25(2)33(39(51)43-5)47-41(53)37(55-23-27-13-17-29(18-14-27)31-11-7-9-21-45-31)35(49)36(50)38(42(54)48-34(26(3)4)40(52)44-6)56-24-28-15-19-30(20-16-28)32-12-8-10-22-46-32/h7-22,25-26,33-38,49-50H,23-24H2,1-6H3,(H,43,51)(H,44,52)(H,47,53)(H,48,54)/t33-,34-,35+,36+,37+,38+/m0/s1
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 0.610n/an/a 1.18n/an/a 3.23E+5n/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Association rate constant for the interaction between inhibitor and HIV-1 protease

J Med Chem 45: 5430-9 (2002)


BindingDB Entry DOI: 10.7270/Q2GH9JP4
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM850
PNG
((2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(1S)-2-methyl...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccc(CCc2ccccc2)cc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccc(CCc2ccccc2)cc1)C(=O)N[C@@H](C(C)C)C(=O)NC)C(C)C |r|
Show InChI InChI=1S/C48H62N4O8/c1-31(2)39(45(55)49-5)51-47(57)43(59-29-37-25-21-35(22-26-37)19-17-33-13-9-7-10-14-33)41(53)42(54)44(48(58)52-40(32(3)4)46(56)50-6)60-30-38-27-23-36(24-28-38)20-18-34-15-11-8-12-16-34/h7-16,21-28,31-32,39-44,53-54H,17-20,29-30H2,1-6H3,(H,49,55)(H,50,56)(H,51,57)(H,52,58)/t39-,40-,41+,42+,43+,44+/m0/s1
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 0.800n/an/a 34n/an/a 8.11E+4n/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Association rate constant for the interaction between inhibitor and HIV-1 protease

J Med Chem 45: 5430-9 (2002)


BindingDB Entry DOI: 10.7270/Q2GH9JP4
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50121521
PNG
(2-({2,5-Bis-benzyloxy-5-[(1-carboxy-2-methyl-butyl...)
Show SMILES CCC(C)C(N(C)C(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N(C)C(C(C)CC)C(O)=O)C(O)=O
Show InChI InChI=1S/C34H48N2O10/c1-7-21(3)25(33(41)42)35(5)31(39)29(45-19-23-15-11-9-12-16-23)27(37)28(38)30(46-20-24-17-13-10-14-18-24)32(40)36(6)26(34(43)44)22(4)8-2/h9-18,21-22,25-30,37-38H,7-8,19-20H2,1-6H3,(H,41,42)(H,43,44)/t21?,22?,25?,26?,27-,28-,29-,30-/m1/s1
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 0.910n/an/a 48n/an/a 1.85E+6n/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Association rate constant for the interaction between inhibitor and HIV-1 protease

J Med Chem 45: 5430-9 (2002)


BindingDB Entry DOI: 10.7270/Q2GH9JP4
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM848
PNG
((2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(1S)-2-methyl...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccc(cc1)-c1ccsc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccc(cc1)-c1ccsc1)C(=O)N[C@@H](C(C)C)C(=O)NC)C(C)C |r|
Show InChI InChI=1S/C40H50N4O8S2/c1-23(2)31(37(47)41-5)43-39(49)35(51-19-25-7-11-27(12-8-25)29-15-17-53-21-29)33(45)34(46)36(40(50)44-32(24(3)4)38(48)42-6)52-20-26-9-13-28(14-10-26)30-16-18-54-22-30/h7-18,21-24,31-36,45-46H,19-20H2,1-6H3,(H,41,47)(H,42,48)(H,43,49)(H,44,50)/t31-,32-,33+,34+,35+,36+/m0/s1
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 1.20n/an/a 3n/an/a 3.48E+5n/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Association rate constant for the interaction between inhibitor and HIV-1 protease

J Med Chem 45: 5430-9 (2002)


BindingDB Entry DOI: 10.7270/Q2GH9JP4
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50121500
PNG
(2,5-Bis-benzyloxy-3-hydroxy-hexanedioic acid bis-[...)
Show SMILES O[C@H](C[C@@H](OCc1ccccc1)C(=O)NC1[C@H](O)Cc2ccccc12)[C@@H](OCc1ccccc1)C(=O)NC1[C@@H](O)Cc2ccccc12
Show InChI InChI=1S/C38H40N2O7/c41-30-19-26-15-7-9-17-28(26)34(30)39-37(44)33(46-22-24-11-3-1-4-12-24)21-32(43)36(47-23-25-13-5-2-6-14-25)38(45)40-35-29-18-10-8-16-27(29)20-31(35)42/h1-18,30-36,41-43H,19-23H2,(H,39,44)(H,40,45)/t30-,31+,32-,33-,34?,35?,36-/m1/s1
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 1.40n/an/a 36n/an/a 6.66E+5n/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Association rate constant for the interaction between inhibitor and HIV-1 protease

J Med Chem 45: 5430-9 (2002)


BindingDB Entry DOI: 10.7270/Q2GH9JP4
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50121506
PNG
((2R,3R,4R,5R)-3,4-Dihydroxy-2,5-bis-(3'-nitro-biph...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccc(cc1)-c1cccc(c1)[N+]([O-])=O)[C@H](O)[C@@H](O)[C@@H](OCc1ccc(cc1)-c1cccc(c1)[N+]([O-])=O)C(=O)N[C@@H](C(C)C)C(=O)NC)C(C)C
Show InChI InChI=1S/C44H52N6O12/c1-25(2)35(41(53)45-5)47-43(55)39(61-23-27-13-17-29(18-14-27)31-9-7-11-33(21-31)49(57)58)37(51)38(52)40(44(56)48-36(26(3)4)42(54)46-6)62-24-28-15-19-30(20-16-28)32-10-8-12-34(22-32)50(59)60/h7-22,25-26,35-40,51-52H,23-24H2,1-6H3,(H,45,53)(H,46,54)(H,47,55)(H,48,56)/t35-,36-,37+,38+,39+,40+/m0/s1
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 1.40n/an/a 18n/an/a 1.81E+5n/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Association rate constant for the interaction between inhibitor and HIV-1 protease

J Med Chem 45: 5430-9 (2002)


BindingDB Entry DOI: 10.7270/Q2GH9JP4
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50121496
PNG
(2-({2,5-Bis-benzyloxy-5-[(1-carboxy-2-methyl-propy...)
Show SMILES CC(C)C(N(C)C(=O)[C@@H](C[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N(C)C(C(C)C)C(O)=O)OCc1ccccc1)C(O)=O
Show InChI InChI=1S/C32H44N2O9/c1-20(2)26(31(38)39)33(5)29(36)25(42-18-22-13-9-7-10-14-22)17-24(35)28(43-19-23-15-11-8-12-16-23)30(37)34(6)27(21(3)4)32(40)41/h7-16,20-21,24-28,35H,17-19H2,1-6H3,(H,38,39)(H,40,41)/t24-,25-,26?,27?,28-/m1/s1
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 2.10n/an/a 102n/an/a 3.04E+5n/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Association rate constant for the interaction between inhibitor and HIV-1 protease

J Med Chem 45: 5430-9 (2002)


BindingDB Entry DOI: 10.7270/Q2GH9JP4
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50066919
PNG
((2R,3R,4R,5R)-2,5-Bis-benzyloxy-3,4-dihydroxy-hexa...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@H](C(=O)NC)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C38H42N4O8/c1-39-35(45)29(27-19-11-5-12-20-27)41-37(47)33(49-23-25-15-7-3-8-16-25)31(43)32(44)34(50-24-26-17-9-4-10-18-26)38(48)42-30(36(46)40-2)28-21-13-6-14-22-28/h3-22,29-34,43-44H,23-24H2,1-2H3,(H,39,45)(H,40,46)(H,41,47)(H,42,48)/t29-,30-,31+,32+,33+,34+/m0/s1
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 2.30n/an/a 27.4n/an/a 2.05E+8n/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Association rate constant for the interaction between inhibitor and HIV-1 protease

J Med Chem 45: 5430-9 (2002)


BindingDB Entry DOI: 10.7270/Q2GH9JP4
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50366324
PNG
(CHEMBL1790545 | U-75875)
Show SMILES CC[C@@H](C)[C@H](NC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)COc1cccc2ccccc12)C(=O)NCc1ccccn1
Show InChI InChI=1S/C45H61N7O7/c1-5-29(4)40(45(58)48-25-32-18-11-12-21-47-32)52-44(57)39(28(2)3)42(55)41(54)35(22-30-14-7-6-8-15-30)51-43(56)36(23-33-24-46-27-49-33)50-38(53)26-59-37-20-13-17-31-16-9-10-19-34(31)37/h9-13,16-21,24,27-30,35-36,39-42,54-55H,5-8,14-15,22-23,25-26H2,1-4H3,(H,46,49)(H,48,58)(H,50,53)(H,51,56)(H,52,57)/t29-,35+,36+,39-,40+,41-,42-/m1/s1
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 2.80n/an/a 0.484n/an/a 6.76E+6n/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Association rate constant for the interaction between inhibitor and HIV-1 protease

J Med Chem 45: 5430-9 (2002)


BindingDB Entry DOI: 10.7270/Q2GH9JP4
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM346
PNG
((3R,4S,5S,6R)-4,5-dihydroxy-2,7-bis({[4-(hydroxyme...)
Show SMILES OCc1ccc(CN2[C@H](COc3ccccc3)[C@H](O)[C@@H](O)[C@@H](COc3ccccc3)N(Cc3ccc(CO)cc3)S2(=O)=O)cc1 |r|
Show InChI InChI=1S/C34H38N2O8S/c37-21-27-15-11-25(12-16-27)19-35-31(23-43-29-7-3-1-4-8-29)33(39)34(40)32(24-44-30-9-5-2-6-10-30)36(45(35,41)42)20-26-13-17-28(22-38)18-14-26/h1-18,31-34,37-40H,19-24H2/t31-,32-,33+,34+/m1/s1
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 3.10n/an/a 39.8n/an/a 6.87E+5n/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Association rate constant for the interaction between inhibitor and HIV-1 protease

J Med Chem 45: 5430-9 (2002)


BindingDB Entry DOI: 10.7270/Q2GH9JP4
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM342
PNG
((3R,4S,5S,6R)-4,5-dihydroxy-2,7-bis({3-[(1E)-1-(hy...)
Show SMILES CC(N=O)c1cccc(CN2[C@H](COc3ccccc3)[C@H](O)[C@@H](O)[C@@H](COc3ccccc3)N(Cc3cccc(c3)C(C)N=O)S2(=O)=O)c1 |r|
Show InChI InChI=1S/C36H40N4O8S/c1-25(37-43)29-13-9-11-27(19-29)21-39-33(23-47-31-15-5-3-6-16-31)35(41)36(42)34(24-48-32-17-7-4-8-18-32)40(49(39,45)46)22-28-12-10-14-30(20-28)26(2)38-44/h3-20,25-26,33-36,41-42H,21-24H2,1-2H3/t25?,26?,33-,34-,35+,36+/m1/s1
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 5.60n/an/a 169n/an/a 5.12E+5n/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Association rate constant for the interaction between inhibitor and HIV-1 protease

J Med Chem 45: 5430-9 (2002)


BindingDB Entry DOI: 10.7270/Q2GH9JP4
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM326
PNG
((3R,4S,5S,6R)-2,7-Bis[3-(N-methylcarbamoyl)benzyl]...)
Show SMILES CNC(=O)c1cccc(CN2[C@H](COc3ccccc3)[C@H](O)[C@@H](O)[C@@H](COc3ccccc3)N(Cc3cccc(c3)C(=O)NC)S2(=O)=O)c1 |r|
Show InChI InChI=1S/C36H40N4O8S/c1-37-35(43)27-13-9-11-25(19-27)21-39-31(23-47-29-15-5-3-6-16-29)33(41)34(42)32(24-48-30-17-7-4-8-18-30)40(49(39,45)46)22-26-12-10-14-28(20-26)36(44)38-2/h3-20,31-34,41-42H,21-24H2,1-2H3,(H,37,43)(H,38,44)/t31-,32-,33+,34+/m1/s1
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 6.20n/an/a 675n/an/a 4.99E+5n/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Association rate constant for the interaction between inhibitor and HIV-1 protease

J Med Chem 45: 5430-9 (2002)


BindingDB Entry DOI: 10.7270/Q2GH9JP4
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM335
PNG
((3R,4S,5S,6R)-3,6-Bis(phenoxymethyl)-4,5-dihydroxy...)
Show SMILES CNC(=O)c1cccc(CN2[C@H](COc3ccccc3)[C@H](O)[C@@H](O)[C@@H](COc3ccccc3)N(Cc3ccccc3)S2(=O)=O)c1 |r|
Show InChI InChI=1S/C34H37N3O7S/c1-35-34(40)27-15-11-14-26(20-27)22-37-31(24-44-29-18-9-4-10-19-29)33(39)32(38)30(23-43-28-16-7-3-8-17-28)36(45(37,41)42)21-25-12-5-2-6-13-25/h2-20,30-33,38-39H,21-24H2,1H3,(H,35,40)/t30-,31-,32+,33+/m1/s1
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 10.1n/an/a 577n/an/a 1.88E+5n/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Association rate constant for the interaction between inhibitor and HIV-1 protease

J Med Chem 45: 5430-9 (2002)


BindingDB Entry DOI: 10.7270/Q2GH9JP4
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50121498
PNG
(4-[4,5-Dihydroxy-7-(4-hydroxymethyl-benzyl)-1,1-di...)
Show SMILES COC(=O)c1ccc(CN2[C@H](COc3ccccc3)[C@H](O)[C@@H](O)[C@@H](COc3ccccc3)N(Cc3ccc(CO)cc3)S2(=O)=O)cc1
Show InChI InChI=1S/C35H38N2O9S/c1-44-35(41)28-18-16-26(17-19-28)21-37-32(24-46-30-10-6-3-7-11-30)34(40)33(39)31(23-45-29-8-4-2-5-9-29)36(47(37,42)43)20-25-12-14-27(22-38)15-13-25/h2-19,31-34,38-40H,20-24H2,1H3/t31-,32-,33+,34+/m1/s1
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 19n/an/a 343n/an/a 2.21E+5n/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Association rate constant for the interaction between inhibitor and HIV-1 protease

J Med Chem 45: 5430-9 (2002)


BindingDB Entry DOI: 10.7270/Q2GH9JP4
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM1163
PNG
((3R,4S,5S,6R)-2,7-Dibenzyl-3,6-bis(phenoxymethyl)-...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](COc2ccccc2)N(Cc2ccccc2)S(=O)(=O)N(Cc2ccccc2)[C@@H]1COc1ccccc1 |r|
Show InChI InChI=1S/C32H34N2O6S/c35-31-29(23-39-27-17-9-3-10-18-27)33(21-25-13-5-1-6-14-25)41(37,38)34(22-26-15-7-2-8-16-26)30(32(31)36)24-40-28-19-11-4-12-20-28/h1-20,29-32,35-36H,21-24H2/t29-,30-,31+,32+/m1/s1
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 19.1n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Association rate constant for the interaction between inhibitor and HIV-1 protease

J Med Chem 45: 5430-9 (2002)


BindingDB Entry DOI: 10.7270/Q2GH9JP4
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50121501
PNG
(CHEMBL345603 | {1-[1-Benzyl-3-(2-tert-butylcarbamo...)
Show SMILES CC(C)(C)NC(=O)c1ccccc1NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C33H41N5O6/c1-33(2,3)38-30(41)24-16-10-11-17-25(24)35-20-28(39)26(18-22-12-6-4-7-13-22)36-31(42)27(19-29(34)40)37-32(43)44-21-23-14-8-5-9-15-23/h4-17,26-28,35,39H,18-21H2,1-3H3,(H2,34,40)(H,36,42)(H,37,43)(H,38,41)/t26-,27-,28+/m0/s1
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 37n/an/a 420n/an/a 9.02E+5n/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Association rate constant for the interaction between inhibitor and HIV-1 protease

J Med Chem 45: 5430-9 (2002)


BindingDB Entry DOI: 10.7270/Q2GH9JP4
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50121522
PNG
(2-({2,5-Bis-benzyloxy-5-[(1-carboxy-2-methyl-propy...)
Show SMILES CC(C)C(N(C)C(=O)[C@H](OCc1ccccc1)[C@@H](O)[C@H](O)[C@@H](OCc1ccccc1)C(=O)N(C)C(C(C)C)C(O)=O)C(O)=O
Show InChI InChI=1S/C32H44N2O10/c1-19(2)23(31(39)40)33(5)29(37)27(43-17-21-13-9-7-10-14-21)25(35)26(36)28(44-18-22-15-11-8-12-16-22)30(38)34(6)24(20(3)4)32(41)42/h7-16,19-20,23-28,35-36H,17-18H2,1-6H3,(H,39,40)(H,41,42)/t23?,24?,25-,26-,27+,28+/m0/s1
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 40n/an/a 2.99n/an/a 9.20E+3n/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Association rate constant for the interaction between inhibitor and HIV-1 protease

J Med Chem 45: 5430-9 (2002)


BindingDB Entry DOI: 10.7270/Q2GH9JP4
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM344
PNG
((3R,4S,5S,6R)-4,5-dihydroxy-2,7-bis({[3-(2-hydroxy...)
Show SMILES OCCc1cccc(CN2[C@H](COc3ccccc3)[C@H](O)[C@@H](O)[C@@H](COc3ccccc3)N(Cc3cccc(CCO)c3)S2(=O)=O)c1 |r|
Show InChI InChI=1S/C36H42N2O8S/c39-19-17-27-9-7-11-29(21-27)23-37-33(25-45-31-13-3-1-4-14-31)35(41)36(42)34(26-46-32-15-5-2-6-16-32)38(47(37,43)44)24-30-12-8-10-28(22-30)18-20-40/h1-16,21-22,33-36,39-42H,17-20,23-26H2/t33-,34-,35+,36+/m1/s1
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 43n/an/a 1.14E+3n/an/a 2.00E+5n/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Association rate constant for the interaction between inhibitor and HIV-1 protease

J Med Chem 45: 5430-9 (2002)


BindingDB Entry DOI: 10.7270/Q2GH9JP4
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50121510
PNG
(CHEMBL150908 | N*1*-[1-Benzyl-3-(2-tert-butylcarba...)
Show SMILES CC(C)(C)NC(=O)c1ccccc1NC[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
Show InChI InChI=1S/C35H40N6O5/c1-35(2,3)41-32(44)24-14-8-10-16-26(24)37-21-30(42)28(19-22-11-5-4-6-12-22)39-34(46)29(20-31(36)43)40-33(45)27-18-17-23-13-7-9-15-25(23)38-27/h4-18,28-30,37,42H,19-21H2,1-3H3,(H2,36,43)(H,39,46)(H,40,45)(H,41,44)/t28-,29-,30-/m0/s1
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 55n/an/a 366n/an/a 1.08E+6n/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Association rate constant for the interaction between inhibitor and HIV-1 protease

J Med Chem 45: 5430-9 (2002)


BindingDB Entry DOI: 10.7270/Q2GH9JP4
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM347
PNG
(CHEMBL133573 | Cyclic Sulfamide deriv. 25)
Show SMILES COC(=O)c1ccc(CN2[C@H](COc3ccccc3)[C@H](O)[C@@H](O)[C@@H](COc3ccccc3)N(Cc3ccc(cc3)C(=O)OC)S2(=O)=O)cc1 |r|
Show InChI InChI=1S/C36H38N2O10S/c1-45-35(41)27-17-13-25(14-18-27)21-37-31(23-47-29-9-5-3-6-10-29)33(39)34(40)32(24-48-30-11-7-4-8-12-30)38(49(37,43)44)22-26-15-19-28(20-16-26)36(42)46-2/h3-20,31-34,39-40H,21-24H2,1-2H3/t31-,32-,33+,34+/m1/s1
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 84n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Association rate constant for the interaction between inhibitor and HIV-1 protease

J Med Chem 45: 5430-9 (2002)


BindingDB Entry DOI: 10.7270/Q2GH9JP4
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM327
PNG
((3R,4S,5S,6R)-2,7-Bis[3-Iodobenzyl]-3,6-bis(phenox...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](COc2ccccc2)N(Cc2cccc(I)c2)S(=O)(=O)N(Cc2cccc(I)c2)[C@@H]1COc1ccccc1 |r|
Show InChI InChI=1S/C32H32I2N2O6S/c33-25-11-7-9-23(17-25)19-35-29(21-41-27-13-3-1-4-14-27)31(37)32(38)30(22-42-28-15-5-2-6-16-28)36(43(35,39)40)20-24-10-8-12-26(34)18-24/h1-18,29-32,37-38H,19-22H2/t29-,30-,31+,32+/m1/s1
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 93n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Association rate constant for the interaction between inhibitor and HIV-1 protease

J Med Chem 45: 5430-9 (2002)


BindingDB Entry DOI: 10.7270/Q2GH9JP4
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50121517
PNG
(2-({2,5-Bis-benzyloxy-5-[(1-carboxy-2-phenyl-ethyl...)
Show SMILES CN(C(Cc1ccccc1)C(O)=O)C(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N(C)C(Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C40H44N2O10/c1-41(31(39(47)48)23-27-15-7-3-8-16-27)37(45)35(51-25-29-19-11-5-12-20-29)33(43)34(44)36(52-26-30-21-13-6-14-22-30)38(46)42(2)32(40(49)50)24-28-17-9-4-10-18-28/h3-22,31-36,43-44H,23-26H2,1-2H3,(H,47,48)(H,49,50)/t31?,32?,33-,34-,35-,36-/m1/s1
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 140n/an/a 7.03E+3n/an/a 1.09E+5n/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Association rate constant for the interaction between inhibitor and HIV-1 protease

J Med Chem 45: 5430-9 (2002)


BindingDB Entry DOI: 10.7270/Q2GH9JP4
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50121495
PNG
(2-Benzyl-7-ethyl-1,1-dioxo-3,6-bis-phenoxymethyl-1...)
Show SMILES CCN1[C@H](COc2ccccc2)[C@H](O)[C@@H](O)[C@@H](COc2ccccc2)N(Cc2ccccc2)S1(=O)=O
Show InChI InChI=1S/C27H32N2O6S/c1-2-28-24(19-34-22-14-8-4-9-15-22)26(30)27(31)25(20-35-23-16-10-5-11-17-23)29(36(28,32)33)18-21-12-6-3-7-13-21/h3-17,24-27,30-31H,2,18-20H2,1H3/t24-,25-,26+,27+/m1/s1
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 510n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Association rate constant for the interaction between inhibitor and HIV-1 protease

J Med Chem 45: 5430-9 (2002)


BindingDB Entry DOI: 10.7270/Q2GH9JP4
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50121515
PNG
(2-({2,5-Bis-benzyloxy-5-[(1-carboxy-2-methyl-propy...)
Show SMILES CC(C)C(N(C)C(=O)[C@@H](C[C@H](O)[C@@H](OCc1ccccc1)C(=O)N(C)C(C(C)C)C(O)=O)OCc1ccccc1)C(O)=O
Show InChI InChI=1S/C32H44N2O9/c1-20(2)26(31(38)39)33(5)29(36)25(42-18-22-13-9-7-10-14-22)17-24(35)28(43-19-23-15-11-8-12-16-23)30(37)34(6)27(21(3)4)32(40)41/h7-16,20-21,24-28,35H,17-19H2,1-6H3,(H,38,39)(H,40,41)/t24-,25+,26?,27?,28+/m0/s1
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 530n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Association rate constant for the interaction between inhibitor and HIV-1 protease

J Med Chem 45: 5430-9 (2002)


BindingDB Entry DOI: 10.7270/Q2GH9JP4
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM345
PNG
((3R,4S,5S,6R)-2,7-bis({[3-(2,2-dimethoxyethyl)phen...)
Show SMILES COC(Cc1cccc(CN2[C@H](COc3ccccc3)[C@H](O)[C@@H](O)[C@@H](COc3ccccc3)N(Cc3cccc(CC(OC)OC)c3)S2(=O)=O)c1)OC |r|
Show InChI InChI=1S/C40H50N2O10S/c1-47-37(48-2)23-29-13-11-15-31(21-29)25-41-35(27-51-33-17-7-5-8-18-33)39(43)40(44)36(28-52-34-19-9-6-10-20-34)42(53(41,45)46)26-32-16-12-14-30(22-32)24-38(49-3)50-4/h5-22,35-40,43-44H,23-28H2,1-4H3/t35-,36-,39+,40+/m1/s1
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 540n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Association rate constant for the interaction between inhibitor and HIV-1 protease

J Med Chem 45: 5430-9 (2002)


BindingDB Entry DOI: 10.7270/Q2GH9JP4
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50121519
PNG
(CHEMBL348185 | [1-Benzyl-3-(2-tert-butylcarbamoyl-...)
Show SMILES CC(C)(C)NC(=O)c1ccccc1NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C26H37N3O4/c1-25(2,3)29-23(31)19-14-10-11-15-20(19)27-17-22(30)21(16-18-12-8-7-9-13-18)28-24(32)33-26(4,5)6/h7-15,21-22,27,30H,16-17H2,1-6H3,(H,28,32)(H,29,31)/t21-,22+/m0/s1
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 550n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Association rate constant for the interaction between inhibitor and HIV-1 protease

J Med Chem 45: 5430-9 (2002)


BindingDB Entry DOI: 10.7270/Q2GH9JP4
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50121520
PNG
(1,3-Dibenzyl-5,6-dihydroxy-4,7-diphenethyl-[1,3]di...)
Show SMILES O[C@@H]1[C@@H](O)C(CCc2ccccc2)N(Cc2ccccc2)C(=O)N(Cc2ccccc2)C1CCc1ccccc1
Show InChI InChI=1S/C35H38N2O3/c38-33-31(23-21-27-13-5-1-6-14-27)36(25-29-17-9-3-10-18-29)35(40)37(26-30-19-11-4-12-20-30)32(34(33)39)24-22-28-15-7-2-8-16-28/h1-20,31-34,38-39H,21-26H2/t31?,32?,33-,34-/m0/s1
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 570n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Association rate constant for the interaction between inhibitor and HIV-1 protease

J Med Chem 45: 5430-9 (2002)


BindingDB Entry DOI: 10.7270/Q2GH9JP4
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50121514
PNG
(2-({2,5-Bis-benzyloxy-5-[(1-carboxy-3-methylsulfan...)
Show SMILES CSCCC(N(C)C(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N(C)C(CCSC)C(O)=O)C(O)=O
Show InChI InChI=1S/C32H44N2O10S2/c1-33(23(31(39)40)15-17-45-3)29(37)27(43-19-21-11-7-5-8-12-21)25(35)26(36)28(44-20-22-13-9-6-10-14-22)30(38)34(2)24(32(41)42)16-18-46-4/h5-14,23-28,35-36H,15-20H2,1-4H3,(H,39,40)(H,41,42)/t23?,24?,25-,26-,27-,28-/m1/s1
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 660n/an/a 1.30n/an/a 3.48E+5n/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Association rate constant for the interaction between inhibitor and HIV-1 protease

J Med Chem 45: 5430-9 (2002)


BindingDB Entry DOI: 10.7270/Q2GH9JP4
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50121497
PNG
(2-({2,5-Bis-benzyloxy-5-[(1-carboxy-2-hydroxy-prop...)
Show SMILES CC(O)C(N(C)C(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N(C)C(C(C)O)C(O)=O)C(O)=O
Show InChI InChI=1S/C30H40N2O12/c1-17(33)21(29(39)40)31(3)27(37)25(43-15-19-11-7-5-8-12-19)23(35)24(36)26(44-16-20-13-9-6-10-14-20)28(38)32(4)22(18(2)34)30(41)42/h5-14,17-18,21-26,33-36H,15-16H2,1-4H3,(H,39,40)(H,41,42)/t17?,18?,21?,22?,23-,24-,25-,26-/m1/s1
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 700n/an/a 5n/an/a 4.36E+4n/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Association rate constant for the interaction between inhibitor and HIV-1 protease

J Med Chem 45: 5430-9 (2002)


BindingDB Entry DOI: 10.7270/Q2GH9JP4
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50121511
PNG
(2,7-Diethyl-1,1-dioxo-3,6-bis-phenoxymethyl-1lambd...)
Show SMILES CCN1[C@H](COc2ccccc2)[C@H](O)[C@@H](O)[C@@H](COc2ccccc2)N(CC)S1(=O)=O
Show InChI InChI=1S/C22H30N2O6S/c1-3-23-19(15-29-17-11-7-5-8-12-17)21(25)22(26)20(24(4-2)31(23,27)28)16-30-18-13-9-6-10-14-18/h5-14,19-22,25-26H,3-4,15-16H2,1-2H3/t19-,20-,21+,22+/m1/s1
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 710n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Association rate constant for the interaction between inhibitor and HIV-1 protease

J Med Chem 45: 5430-9 (2002)


BindingDB Entry DOI: 10.7270/Q2GH9JP4
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM329
PNG
((3R,4S,5S,6R)-3,6-Bis(phenoxymethyl)-2,7-bis[4-(2-...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](COc2ccccc2)N(Cc2ccc(cc2)-c2cccs2)S(=O)(=O)N(Cc2ccc(cc2)-c2cccs2)[C@@H]1COc1ccccc1 |r|
Show InChI InChI=1S/C40H38N2O6S3/c43-39-35(27-47-33-9-3-1-4-10-33)41(25-29-15-19-31(20-16-29)37-13-7-23-49-37)51(45,46)42(36(40(39)44)28-48-34-11-5-2-6-12-34)26-30-17-21-32(22-18-30)38-14-8-24-50-38/h1-24,35-36,39-40,43-44H,25-28H2/t35-,36-,39+,40+/m1/s1
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 920n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Association rate constant for the interaction between inhibitor and HIV-1 protease

J Med Chem 45: 5430-9 (2002)


BindingDB Entry DOI: 10.7270/Q2GH9JP4
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50121493
PNG
(2-[2,5-Bis-benzyloxy-3,4-dihydroxy-5-(1-methoxycar...)
Show SMILES COC(=O)C(NC(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)NC(C(C)C)C(=O)OC)C(C)C
Show InChI InChI=1S/C32H44N2O10/c1-19(2)23(31(39)41-5)33-29(37)27(43-17-21-13-9-7-10-14-21)25(35)26(36)28(44-18-22-15-11-8-12-16-22)30(38)34-24(20(3)4)32(40)42-6/h7-16,19-20,23-28,35-36H,17-18H2,1-6H3,(H,33,37)(H,34,38)/t23?,24?,25-,26-,27-,28-/m1/s1
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 1.40E+3n/an/a 7.91E+3n/an/a 4.10E+4n/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Association rate constant for the interaction between inhibitor and HIV-1 protease

J Med Chem 45: 5430-9 (2002)


BindingDB Entry DOI: 10.7270/Q2GH9JP4
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM325
PNG
((3R,4S,5S,6R)-3,6-Bis(phenoxymethyl)-4,5-dihydroxy...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](COc2ccccc2)N(CC(=O)Nc2nccs2)S(=O)(=O)N(CC(=O)Nc2nccs2)[C@@H]1COc1ccccc1 |r|
Show InChI InChI=1S/C28H30N6O8S3/c35-23(31-27-29-11-13-43-27)15-33-21(17-41-19-7-3-1-4-8-19)25(37)26(38)22(18-42-20-9-5-2-6-10-20)34(45(33,39)40)16-24(36)32-28-30-12-14-44-28/h1-14,21-22,25-26,37-38H,15-18H2,(H,29,31,35)(H,30,32,36)/t21-,22-,25+,26+/m1/s1
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 2.20E+3n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Association rate constant for the interaction between inhibitor and HIV-1 protease

J Med Chem 45: 5430-9 (2002)


BindingDB Entry DOI: 10.7270/Q2GH9JP4
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50121509
PNG
(3,4-Dihydroxy-2,5-dipropoxy-hexanedioic acid bis-[...)
Show SMILES CCCO[C@H]([C@H](O)[C@@H](O)[C@@H](OCCC)C(=O)N[C@@H](C(C)C)C(=O)NC)C(=O)N[C@@H](C(C)C)C(=O)NC
Show InChI InChI=1S/C24H46N4O8/c1-9-11-35-19(23(33)27-15(13(3)4)21(31)25-7)17(29)18(30)20(36-12-10-2)24(34)28-16(14(5)6)22(32)26-8/h13-20,29-30H,9-12H2,1-8H3,(H,25,31)(H,26,32)(H,27,33)(H,28,34)/t15-,16-,17+,18+,19+,20+/m0/s1
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 2.40E+3n/an/a 3.84E+4n/an/a 134n/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Association rate constant for the interaction between inhibitor and HIV-1 protease

J Med Chem 45: 5430-9 (2002)


BindingDB Entry DOI: 10.7270/Q2GH9JP4
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50121525
PNG
((2R,3R,4R,5R)-2,5-Bis-benzyloxy-3,4-dihydroxy-hexa...)
Show SMILES OCCNC(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)NCCO
Show InChI InChI=1S/C24H32N2O8/c27-13-11-25-23(31)21(33-15-17-7-3-1-4-8-17)19(29)20(30)22(24(32)26-12-14-28)34-16-18-9-5-2-6-10-18/h1-10,19-22,27-30H,11-16H2,(H,25,31)(H,26,32)/t19-,20-,21-,22-/m1/s1
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>5.00E+3n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Association rate constant for the interaction between inhibitor and HIV-1 protease

J Med Chem 45: 5430-9 (2002)


BindingDB Entry DOI: 10.7270/Q2GH9JP4
More data for this
Ligand-Target Pair
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