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PubMed code 15027855

Compile data set for download or QSAR
Found 30 hits of Enzyme Inhibition Constant Data   
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)		BDBM50369584
PNG
(CHEMBL1790230)
Show SMILES CC[C@@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OCCCNC1=O)cc2)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc2ccccc2n1)C(C)C
Show InChI InChI=1S/C43H54N6O6/c1-5-28(4)39-42(53)44-22-11-23-55-32-19-16-30(17-20-32)25-36(41(52)49-39)45-26-37(50)35(24-29-12-7-6-8-13-29)47-43(54)38(27(2)3)48-40(51)34-21-18-31-14-9-10-15-33(31)46-34/h6-10,12-21,27-28,35-39,45,50H,5,11,22-26H2,1-4H3,(H,44,53)(H,47,54)(H,48,51)(H,49,52)/t28-,35+,36+,37-,38+,39+/m1/s1
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 0.300n/an/an/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Tested for inhibition of synthetic HIV-1 protease by using fluorometric assay

J Med Chem 47: 1641-51 (2004)


Article DOI: 10.1021/jm030337m
BindingDB Entry DOI: 10.7270/Q2JD4XJK
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50142990
PNG
(CHEMBL288836 | N-[(R)-2-Hydroxy-2-((9S,12S)-9-isop...)
Show SMILES CC(C)CCN(C[C@@H](O)[C@@H]1Cc2ccc(OCCCCC(=O)N[C@@H](C(C)C)C(=O)N1)cc2)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C31H45N3O6S/c1-22(2)17-18-34(41(38,39)26-10-6-5-7-11-26)21-28(35)27-20-24-13-15-25(16-14-24)40-19-9-8-12-29(36)33-30(23(3)4)31(37)32-27/h5-7,10-11,13-16,22-23,27-28,30,35H,8-9,12,17-21H2,1-4H3,(H,32,37)(H,33,36)/t27-,28+,30-/m0/s1
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 0.400n/an/an/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Tested for inhibition of synthetic HIV-1 protease by using fluorometric assay

J Med Chem 47: 1641-51 (2004)


Article DOI: 10.1021/jm030337m
BindingDB Entry DOI: 10.7270/Q2JD4XJK
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50370377
PNG
(CHEMBL1790231)
Show SMILES CC[C@@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OCCCNC1=O)cc2)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C
Show InChI InChI=1S/C41H62N6O7/c1-8-27(6)37-40(52)42-19-12-20-54-31-17-15-30(16-18-31)23-33(38(50)47-37)43-24-35(49)32(22-29-13-10-9-11-14-29)45-41(53)36(26(4)5)46-39(51)34(21-25(2)3)44-28(7)48/h9-11,13-18,25-27,32-37,43,49H,8,12,19-24H2,1-7H3,(H,42,52)(H,44,48)(H,45,53)(H,46,51)(H,47,50)/t27-,32+,33+,34+,35-,36+,37+/m1/s1
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 0.600n/an/an/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Tested for inhibition of synthetic HIV-1 protease by using fluorometric assay

J Med Chem 47: 1641-51 (2004)


Article DOI: 10.1021/jm030337m
BindingDB Entry DOI: 10.7270/Q2JD4XJK
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50142965
PNG
(CHEMBL296937 | Naphthalene-2-sulfonic acid [(S)-2-...)
Show SMILES CC(C)CCN(C[C@@H](O)[C@@H]1Cc2ccc(OCCCCCC(=O)N[C@@H](C(C)C)C(=O)N1)cc2)S(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C36H49N3O6S/c1-25(2)19-20-39(46(43,44)31-18-15-28-10-7-8-11-29(28)23-31)24-33(40)32-22-27-13-16-30(17-14-27)45-21-9-5-6-12-34(41)38-35(26(3)4)36(42)37-32/h7-8,10-11,13-18,23,25-26,32-33,35,40H,5-6,9,12,19-22,24H2,1-4H3,(H,37,42)(H,38,41)/t32-,33+,35-/m0/s1
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 1n/an/an/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Tested for inhibition of synthetic HIV-1 protease by using fluorometric assay

J Med Chem 47: 1641-51 (2004)


Article DOI: 10.1021/jm030337m
BindingDB Entry DOI: 10.7270/Q2JD4XJK
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50370379
PNG
(CHEMBL1790229)
Show SMILES CC[C@@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OCCCNC1=O)cc2)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCCC1=O
Show InChI InChI=1S/C37H53N5O6/c1-5-25(4)33-36(46)38-18-10-20-48-28-16-14-27(15-17-28)22-30(35(45)41-33)39-23-31(43)29(21-26-11-7-6-8-12-26)40-37(47)34(24(2)3)42-19-9-13-32(42)44/h6-8,11-12,14-17,24-25,29-31,33-34,39,43H,5,9-10,13,18-23H2,1-4H3,(H,38,46)(H,40,47)(H,41,45)/t25-,29+,30+,31-,33+,34+/m1/s1
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 1n/an/an/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Tested for inhibition of synthetic HIV-1 protease by using fluorometric assay

J Med Chem 47: 1641-51 (2004)


Article DOI: 10.1021/jm030337m
BindingDB Entry DOI: 10.7270/Q2JD4XJK
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50142978
PNG
((S)-11-{(S)-2-[Benzenesulfonyl-(3-methyl-butyl)-am...)
Show SMILES CC(C)CCN(C[C@@H](O)[C@@H]1Cc2ccc(OCCCC(=O)N[C@@H](C(N)=O)C(=O)N1)cc2)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C28H38N4O7S/c1-19(2)14-15-32(40(37,38)22-7-4-3-5-8-22)18-24(33)23-17-20-10-12-21(13-11-20)39-16-6-9-25(34)31-26(27(29)35)28(36)30-23/h3-5,7-8,10-13,19,23-24,26,33H,6,9,14-18H2,1-2H3,(H2,29,35)(H,30,36)(H,31,34)/t23-,24+,26-/m0/s1
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 1n/an/an/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Tested for inhibition of synthetic HIV-1 protease by using fluorometric assay

J Med Chem 47: 1641-51 (2004)


Article DOI: 10.1021/jm030337m
BindingDB Entry DOI: 10.7270/Q2JD4XJK
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50142986
PNG
(CHEMBL295464 | N-[(S)-2-(R)-Hydroxy-2-((S)-10-isop...)
Show SMILES CC(C)CCN(C[C@@H](O)[C@@H]1Cc2ccc(OCCCCCC(=O)N[C@@H](C(C)C)C(=O)N1)cc2)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C32H47N3O6S/c1-23(2)18-19-35(42(39,40)27-11-7-5-8-12-27)22-29(36)28-21-25-14-16-26(17-15-25)41-20-10-6-9-13-30(37)34-31(24(3)4)32(38)33-28/h5,7-8,11-12,14-17,23-24,28-29,31,36H,6,9-10,13,18-22H2,1-4H3,(H,33,38)(H,34,37)/t28-,29+,31-/m0/s1
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 1.60n/an/an/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Tested for inhibition of synthetic HIV-1 protease by using fluorometric assay

J Med Chem 47: 1641-51 (2004)


Article DOI: 10.1021/jm030337m
BindingDB Entry DOI: 10.7270/Q2JD4XJK
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50092151
PNG
((10S,13S,1'R)-13-[1'-HYDROXY-2'-(N-P-AMINOBENZENES...)
Show SMILES CC(C)CCN(C[C@@H](O)[C@@H]1Cc2ccc(OCCCCCC(=O)N[C@@H](C(C)C)C(=O)N1)cc2)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C32H48N4O6S/c1-22(2)17-18-36(43(40,41)27-15-11-25(33)12-16-27)21-29(37)28-20-24-9-13-26(14-10-24)42-19-7-5-6-8-30(38)35-31(23(3)4)32(39)34-28/h9-16,22-23,28-29,31,37H,5-8,17-21,33H2,1-4H3,(H,34,39)(H,35,38)/t28-,29+,31-/m0/s1
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 1.70n/an/an/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Tested for inhibition of synthetic HIV-1 protease by using fluorometric assay

J Med Chem 47: 1641-51 (2004)


Article DOI: 10.1021/jm030337m
BindingDB Entry DOI: 10.7270/Q2JD4XJK
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50142974
PNG
(4-Amino-N-sec-butyl-N-[(S)-2-(R)-hydroxy-2-((S)-10...)
Show SMILES CCC(C)N(C[C@@H](O)[C@@H]1Cc2ccc(OCCCCCC(=O)N[C@@H](C(C)C)C(=O)N1)cc2)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C31H46N4O6S/c1-5-22(4)35(42(39,40)26-16-12-24(32)13-17-26)20-28(36)27-19-23-10-14-25(15-11-23)41-18-8-6-7-9-29(37)34-30(21(2)3)31(38)33-27/h10-17,21-22,27-28,30,36H,5-9,18-20,32H2,1-4H3,(H,33,38)(H,34,37)/t22?,27-,28+,30-/m0/s1
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 2n/an/an/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Tested for inhibition of synthetic HIV-1 protease by using fluorometric assay

J Med Chem 47: 1641-51 (2004)


Article DOI: 10.1021/jm030337m
BindingDB Entry DOI: 10.7270/Q2JD4XJK
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50142980
PNG
(4-Amino-N-cyclopentyl-N-[(S)-2-(R)-hydroxy-2-((S)-...)
Show SMILES CC(C)[C@@H]1NC(=O)CCCCCOc2ccc(C[C@H](NC1=O)[C@H](O)CN(C1CCCC1)S(=O)(=O)c1ccc(N)cc1)cc2
Show InChI InChI=1S/C32H46N4O6S/c1-22(2)31-32(39)34-28(20-23-11-15-26(16-12-23)42-19-7-3-4-10-30(38)35-31)29(37)21-36(25-8-5-6-9-25)43(40,41)27-17-13-24(33)14-18-27/h11-18,22,25,28-29,31,37H,3-10,19-21,33H2,1-2H3,(H,34,39)(H,35,38)/t28-,29+,31-/m0/s1
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 3n/an/an/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Tested for inhibition of synthetic HIV-1 protease by using fluorometric assay

J Med Chem 47: 1641-51 (2004)


Article DOI: 10.1021/jm030337m
BindingDB Entry DOI: 10.7270/Q2JD4XJK
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50142966
PNG
(4-Amino-N-[(S)-2-(R)-hydroxy-2-((S)-10-isopropyl-8...)
Show SMILES COc1ccc(CCN(C[C@@H](O)[C@@H]2Cc3ccc(OCCCCCC(=O)N[C@@H](C(C)C)C(=O)N2)cc3)S(=O)(=O)c2ccc(N)cc2)cc1
Show InChI InChI=1S/C36H48N4O7S/c1-25(2)35-36(43)38-32(23-27-10-16-30(17-11-27)47-22-6-4-5-7-34(42)39-35)33(41)24-40(21-20-26-8-14-29(46-3)15-9-26)48(44,45)31-18-12-28(37)13-19-31/h8-19,25,32-33,35,41H,4-7,20-24,37H2,1-3H3,(H,38,43)(H,39,42)/t32-,33+,35-/m0/s1
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 3n/an/an/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Tested for inhibition of synthetic HIV-1 protease by using fluorometric assay

J Med Chem 47: 1641-51 (2004)


Article DOI: 10.1021/jm030337m
BindingDB Entry DOI: 10.7270/Q2JD4XJK
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50370381
PNG
(CHEMBL1790236)
Show SMILES CC[C@@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OCCCNC1=O)cc2)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C33H48N4O6/c1-6-22(2)29-31(40)34-17-10-18-42-25-15-13-24(14-16-25)20-27(30(39)37-29)35-21-28(38)26(19-23-11-8-7-9-12-23)36-32(41)43-33(3,4)5/h7-9,11-16,22,26-29,35,38H,6,10,17-21H2,1-5H3,(H,34,40)(H,36,41)(H,37,39)/t22-,26+,27+,28-,29+/m1/s1
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 4n/an/an/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Tested for inhibition of synthetic HIV-1 protease by using fluorometric assay

J Med Chem 47: 1641-51 (2004)


Article DOI: 10.1021/jm030337m
BindingDB Entry DOI: 10.7270/Q2JD4XJK
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50370378
PNG
(CHEMBL1790237)
Show SMILES CC[C@@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OCCCNC1=O)cc2)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC1CCOC1
Show InChI InChI=1S/C33H46N4O7/c1-3-22(2)30-32(40)34-15-7-16-43-25-12-10-24(11-13-25)19-28(31(39)37-30)35-20-29(38)27(18-23-8-5-4-6-9-23)36-33(41)44-26-14-17-42-21-26/h4-6,8-13,22,26-30,35,38H,3,7,14-21H2,1-2H3,(H,34,40)(H,36,41)(H,37,39)/t22-,26?,27+,28+,29-,30+/m1/s1
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 4n/an/an/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Tested for inhibition of synthetic HIV-1 protease by using fluorometric assay

J Med Chem 47: 1641-51 (2004)


Article DOI: 10.1021/jm030337m
BindingDB Entry DOI: 10.7270/Q2JD4XJK
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM13929
PNG
((2R)-2-[(8S,11S)-6,9-dioxo-8-(propan-2-yl)-2-oxa-7...)
Show SMILES CC(C)CCN(C[C@@H](O)[C@@H]1Cc2ccc(OCCCC(=O)N[C@@H](C(C)C)C(=O)N1)cc2)S(=O)(=O)c1ccccc1 |r|
Show InChI InChI=1S/C30H43N3O6S/c1-21(2)16-17-33(40(37,38)25-9-6-5-7-10-25)20-27(34)26-19-23-12-14-24(15-13-23)39-18-8-11-28(35)32-29(22(3)4)30(36)31-26/h5-7,9-10,12-15,21-22,26-27,29,34H,8,11,16-20H2,1-4H3,(H,31,36)(H,32,35)/t26-,27+,29-/m0/s1
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 4n/an/an/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Tested for inhibition of synthetic HIV-1 protease by using fluorometric assay

J Med Chem 47: 1641-51 (2004)


Article DOI: 10.1021/jm030337m
BindingDB Entry DOI: 10.7270/Q2JD4XJK
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50366461
PNG
(CHEMBL1790234)
Show SMILES CC[C@@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OCCCNC1=O)cc2)NC[C@@H](O)[C@@H]1Cc2ccc(OCCCCC(=O)N[C@@H](C(C)C)C(=O)N1)cc2
Show InChI InChI=1S/C38H55N5O7/c1-5-25(4)35-37(47)39-18-8-20-50-29-16-12-27(13-17-29)22-31(36(46)43-35)40-23-32(44)30-21-26-10-14-28(15-11-26)49-19-7-6-9-33(45)42-34(24(2)3)38(48)41-30/h10-17,24-25,30-32,34-35,40,44H,5-9,18-23H2,1-4H3,(H,39,47)(H,41,48)(H,42,45)(H,43,46)/t25-,30+,31+,32-,34+,35+/m1/s1
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 5n/an/an/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Tested for inhibition of synthetic HIV-1 protease by using fluorometric assay

J Med Chem 47: 1641-51 (2004)


Article DOI: 10.1021/jm030337m
BindingDB Entry DOI: 10.7270/Q2JD4XJK
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50142973
PNG
(4-Amino-N-[(S)-2-(R)-hydroxy-2-((S)-10-isopropyl-8...)
Show SMILES CC(C)[C@@H]1NC(=O)CCCCCOc2ccc(C[C@H](NC1=O)[C@H](O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(N)cc1)cc2
Show InChI InChI=1S/C35H46N4O6S/c1-25(2)34-35(42)37-31(23-27-12-16-29(17-13-27)45-22-8-4-7-11-33(41)38-34)32(40)24-39(21-20-26-9-5-3-6-10-26)46(43,44)30-18-14-28(36)15-19-30/h3,5-6,9-10,12-19,25,31-32,34,40H,4,7-8,11,20-24,36H2,1-2H3,(H,37,42)(H,38,41)/t31-,32+,34-/m0/s1
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 8n/an/an/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Tested for inhibition of synthetic HIV-1 protease by using fluorometric assay

J Med Chem 47: 1641-51 (2004)


Article DOI: 10.1021/jm030337m
BindingDB Entry DOI: 10.7270/Q2JD4XJK
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50142987
PNG
(CHEMBL42402 | N-{4-[[(S)-2-(R)-Hydroxy-2-((S)-10-i...)
Show SMILES CC(C)CCN(C[C@@H](O)[C@@H]1Cc2ccc(OCCCCCC(=O)N[C@@H](C(C)C)C(=O)N1)cc2)S(=O)(=O)c1ccc(NC(C)=O)cc1
Show InChI InChI=1S/C34H50N4O7S/c1-23(2)18-19-38(46(43,44)29-16-12-27(13-17-29)35-25(5)39)22-31(40)30-21-26-10-14-28(15-11-26)45-20-8-6-7-9-32(41)37-33(24(3)4)34(42)36-30/h10-17,23-24,30-31,33,40H,6-9,18-22H2,1-5H3,(H,35,39)(H,36,42)(H,37,41)/t30-,31+,33-/m0/s1
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 10n/an/an/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Tested for inhibition of synthetic HIV-1 protease by using fluorometric assay

J Med Chem 47: 1641-51 (2004)


Article DOI: 10.1021/jm030337m
BindingDB Entry DOI: 10.7270/Q2JD4XJK
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50142989
PNG
(3-tert-Butyl-1-[2R-hydroxy-2-(10S-isopropyl-8,11-d...)
Show SMILES CC(C)CCN(C[C@@H](O)[C@@H]1Cc2ccc(OCCCCCC(=O)N[C@@H](C(C)C)C(=O)N1)cc2)NC(=O)NC(C)(C)C
Show InChI InChI=1S/C31H53N5O5/c1-21(2)16-17-36(35-30(40)34-31(5,6)7)20-26(37)25-19-23-12-14-24(15-13-23)41-18-10-8-9-11-27(38)33-28(22(3)4)29(39)32-25/h12-15,21-22,25-26,28,37H,8-11,16-20H2,1-7H3,(H,32,39)(H,33,38)(H2,34,35,40)/t25-,26+,28-/m0/s1
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 12n/an/an/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Tested for inhibition of synthetic HIV-1 protease by using fluorometric assay

J Med Chem 47: 1641-51 (2004)


Article DOI: 10.1021/jm030337m
BindingDB Entry DOI: 10.7270/Q2JD4XJK
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50142964
PNG
((S)-Pyrrolidine-2-carboxylic acid ((S)-1-{(S)-(S)-...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1)C(C)C)C(=O)NCC(O)C1Cc2ccc(OCCCC(=O)NC(CC(N)=O)C(=O)N1)cc2
Show InChI InChI=1S/C34H53N7O8/c1-5-20(4)30(41-34(48)29(19(2)3)40-31(45)23-8-6-14-36-23)33(47)37-18-26(42)24-16-21-10-12-22(13-11-21)49-15-7-9-28(44)38-25(17-27(35)43)32(46)39-24/h10-13,19-20,23-26,29-30,36,42H,5-9,14-18H2,1-4H3,(H2,35,43)(H,37,47)(H,38,44)(H,39,46)(H,40,45)(H,41,48)/t20-,23-,24?,25?,26?,29-,30-/m0/s1
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 12n/an/an/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Tested for inhibition of synthetic HIV-1 protease by using fluorometric assay

J Med Chem 47: 1641-51 (2004)


Article DOI: 10.1021/jm030337m
BindingDB Entry DOI: 10.7270/Q2JD4XJK
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50142977
PNG
(CHEMBL443519 | Piperidine-2-carboxylic acid tert-b...)
Show SMILES CC(C)(C)N(CC(O)C1Cc2ccc(OCCCC(=O)NC(CC(N)=O)C(=O)N1)cc2)C(=O)C1CCCCN1
Show InChI InChI=1S/C28H43N5O6/c1-28(2,3)33(27(38)20-7-4-5-13-30-20)17-23(34)21-15-18-9-11-19(12-10-18)39-14-6-8-25(36)31-22(16-24(29)35)26(37)32-21/h9-12,20-23,30,34H,4-8,13-17H2,1-3H3,(H2,29,35)(H,31,36)(H,32,37)
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 12n/an/an/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Tested for inhibition of synthetic HIV-1 protease by using fluorometric assay

J Med Chem 47: 1641-51 (2004)


Article DOI: 10.1021/jm030337m
BindingDB Entry DOI: 10.7270/Q2JD4XJK
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50142982
PNG
(4-Amino-N-hexyl-N-[(S)-2-(R)-hydroxy-2-((S)-10-iso...)
Show SMILES CCCCCCN(C[C@@H](O)[C@@H]1Cc2ccc(OCCCCCC(=O)N[C@@H](C(C)C)C(=O)N1)cc2)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C33H50N4O6S/c1-4-5-6-9-20-37(44(41,42)28-18-14-26(34)15-19-28)23-30(38)29-22-25-12-16-27(17-13-25)43-21-10-7-8-11-31(39)36-32(24(2)3)33(40)35-29/h12-19,24,29-30,32,38H,4-11,20-23,34H2,1-3H3,(H,35,40)(H,36,39)/t29-,30+,32-/m0/s1
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 14n/an/an/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Tested for inhibition of synthetic HIV-1 protease by using fluorometric assay

J Med Chem 47: 1641-51 (2004)


Article DOI: 10.1021/jm030337m
BindingDB Entry DOI: 10.7270/Q2JD4XJK
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50370380
PNG
(CHEMBL1790238)
Show SMILES CC[C@@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OCCCNC1=O)cc2)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(C)c1
Show InChI InChI=1S/C36H46N4O5/c1-4-25(3)33-36(44)37-18-9-19-45-29-16-14-27(15-17-29)22-31(35(43)40-33)38-23-32(41)30(21-26-11-6-5-7-12-26)39-34(42)28-13-8-10-24(2)20-28/h5-8,10-17,20,25,30-33,38,41H,4,9,18-19,21-23H2,1-3H3,(H,37,44)(H,39,42)(H,40,43)/t25-,30+,31+,32-,33+/m1/s1
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 15n/an/an/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Tested for inhibition of synthetic HIV-1 protease by using fluorometric assay

J Med Chem 47: 1641-51 (2004)


Article DOI: 10.1021/jm030337m
BindingDB Entry DOI: 10.7270/Q2JD4XJK
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50370382
PNG
(CHEMBL1790235)
Show SMILES CC[C@@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OCCCNC1=O)cc2)NC[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C32H46N4O5/c1-6-22(2)28-30(38)33-17-10-18-40-26-15-13-24(14-16-26)20-27(29(37)36-28)34-21-25(19-23-11-8-7-9-12-23)35-31(39)41-32(3,4)5/h7-9,11-16,22,25,27-28,34H,6,10,17-21H2,1-5H3,(H,33,38)(H,35,39)(H,36,37)/t22-,25+,27+,28+/m1/s1
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 44n/an/an/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Tested for inhibition of synthetic HIV-1 protease by using fluorometric assay

J Med Chem 47: 1641-51 (2004)


Article DOI: 10.1021/jm030337m
BindingDB Entry DOI: 10.7270/Q2JD4XJK
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50142971
PNG
(6-{(4-Amino-benzenesulfonyl)-[(S)-2-(R)-hydroxy-2-...)
Show SMILES CC(C)[C@@H]1NC(=O)CCCCCOc2ccc(C[C@H](NC1=O)[C@H](O)CN(CCCCCC(O)=O)S(=O)(=O)c1ccc(N)cc1)cc2
Show InChI InChI=1S/C33H48N4O8S/c1-23(2)32-33(42)35-28(21-24-11-15-26(16-12-24)45-20-8-4-5-9-30(39)36-32)29(38)22-37(19-7-3-6-10-31(40)41)46(43,44)27-17-13-25(34)14-18-27/h11-18,23,28-29,32,38H,3-10,19-22,34H2,1-2H3,(H,35,42)(H,36,39)(H,40,41)/t28-,29+,32-/m0/s1
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 60n/an/an/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Tested for inhibition of synthetic HIV-1 protease by using fluorometric assay

J Med Chem 47: 1641-51 (2004)


Article DOI: 10.1021/jm030337m
BindingDB Entry DOI: 10.7270/Q2JD4XJK
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50142968
PNG
(CHEMBL44787 | N-[(S)-2-(R)-Hydroxy-2-((S)-10-isopr...)
Show SMILES CC(C)CCN(C[C@@H](O)[C@@H]1Cc2ccc(OCCCCCC(=O)N[C@@H](C(C)C)C(=O)N1)cc2)S(=O)(=O)c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C32H46N4O8S/c1-22(2)16-17-35(45(42,43)27-10-8-9-25(20-27)36(40)41)21-29(37)28-19-24-12-14-26(15-13-24)44-18-7-5-6-11-30(38)34-31(23(3)4)32(39)33-28/h8-10,12-15,20,22-23,28-29,31,37H,5-7,11,16-19,21H2,1-4H3,(H,33,39)(H,34,38)/t28-,29+,31-/m0/s1
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 145n/an/an/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Tested for inhibition of synthetic HIV-1 protease by using fluorometric assay

J Med Chem 47: 1641-51 (2004)


Article DOI: 10.1021/jm030337m
BindingDB Entry DOI: 10.7270/Q2JD4XJK
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50142983
PNG
(3-Cyclohexyl-1-[2R-hydroxy-2-(10S-isopropyl-8,11-d...)
Show SMILES CC(C)CCN(C[C@@H](O)[C@@H]1Cc2ccc(OCCCCCC(=O)N[C@@H](C(C)C)C(=O)N1)cc2)NC(=O)NC1CCCCC1
Show InChI InChI=1S/C33H55N5O5/c1-23(2)18-19-38(37-33(42)34-26-11-7-5-8-12-26)22-29(39)28-21-25-14-16-27(17-15-25)43-20-10-6-9-13-30(40)36-31(24(3)4)32(41)35-28/h14-17,23-24,26,28-29,31,39H,5-13,18-22H2,1-4H3,(H,35,41)(H,36,40)(H2,34,37,42)/t28-,29+,31-/m0/s1
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 207n/an/an/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Tested for inhibition of synthetic HIV-1 protease by using fluorometric assay

J Med Chem 47: 1641-51 (2004)


Article DOI: 10.1021/jm030337m
BindingDB Entry DOI: 10.7270/Q2JD4XJK
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50142981
PNG
(CHEMBL46967 | Quinoline-8-sulfonic acid [(S)-2-(R)...)
Show SMILES CC(C)CCN(C[C@@H](O)[C@@H]1Cc2ccc(OCCCCCC(=O)N[C@@H](C(C)C)C(=O)N1)cc2)S(=O)(=O)c1cccc2cccnc12
Show InChI InChI=1S/C35H48N4O6S/c1-24(2)18-20-39(46(43,44)31-12-8-10-27-11-9-19-36-34(27)31)23-30(40)29-22-26-14-16-28(17-15-26)45-21-7-5-6-13-32(41)38-33(25(3)4)35(42)37-29/h8-12,14-17,19,24-25,29-30,33,40H,5-7,13,18,20-23H2,1-4H3,(H,37,42)(H,38,41)/t29-,30+,33-/m0/s1
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 295n/an/an/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Tested for inhibition of synthetic HIV-1 protease by using fluorometric assay

J Med Chem 47: 1641-51 (2004)


Article DOI: 10.1021/jm030337m
BindingDB Entry DOI: 10.7270/Q2JD4XJK
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50142970
PNG
(3-Benzyl-1-[2R-hydroxy-2-(10S-isopropyl-8,11-dioxo...)
Show SMILES CC(C)CCN(C[C@@H](O)[C@@H]1Cc2ccc(OCCCCCC(=O)N[C@@H](C(C)C)C(=O)N1)cc2)NC(=O)NCc1ccccc1
Show InChI InChI=1S/C34H51N5O5/c1-24(2)18-19-39(38-34(43)35-22-27-11-7-5-8-12-27)23-30(40)29-21-26-14-16-28(17-15-26)44-20-10-6-9-13-31(41)37-32(25(3)4)33(42)36-29/h5,7-8,11-12,14-17,24-25,29-30,32,40H,6,9-10,13,18-23H2,1-4H3,(H,36,42)(H,37,41)(H2,35,38,43)/t29-,30+,32-/m0/s1
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 314n/an/an/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Tested for inhibition of synthetic HIV-1 protease by using fluorometric assay

J Med Chem 47: 1641-51 (2004)


Article DOI: 10.1021/jm030337m
BindingDB Entry DOI: 10.7270/Q2JD4XJK
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50142988
PNG
(CHEMBL296947 | N-[(S)-2-(R)-Hydroxy-2-((S)-10-isop...)
Show SMILES CC(C)CCN(C[C@@H](O)[C@@H]1Cc2ccc(OCCCCCC(=O)N[C@@H](C(C)C)C(=O)N1)cc2)S(=O)(=O)c1c(cc(cc1C(C)C)C(C)C)C(C)C
Show InChI InChI=1S/C41H65N3O6S/c1-26(2)19-20-44(51(48,49)40-34(28(5)6)23-32(27(3)4)24-35(40)29(7)8)25-37(45)36-22-31-15-17-33(18-16-31)50-21-13-11-12-14-38(46)43-39(30(9)10)41(47)42-36/h15-18,23-24,26-30,36-37,39,45H,11-14,19-22,25H2,1-10H3,(H,42,47)(H,43,46)/t36-,37+,39-/m0/s1
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 4.70E+3n/an/an/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Tested for inhibition of synthetic HIV-1 protease by using fluorometric assay

J Med Chem 47: 1641-51 (2004)


Article DOI: 10.1021/jm030337m
BindingDB Entry DOI: 10.7270/Q2JD4XJK
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50142984
PNG
(2-[3-[2R-Hydroxy-2-(10S-isopropyl-8,11-dioxo-2-oxa...)
Show SMILES CC(C)CCN(C[C@@H](O)[C@@H]1Cc2ccc(OCCCCCC(=O)N[C@@H](C(C)C)C(=O)N1)cc2)NC(=O)NC(=O)[C@@H](N)C(C)C
Show InChI InChI=1S/C32H54N6O6/c1-20(2)15-16-38(37-32(43)36-30(41)28(33)21(3)4)19-26(39)25-18-23-11-13-24(14-12-23)44-17-9-7-8-10-27(40)35-29(22(5)6)31(42)34-25/h11-14,20-22,25-26,28-29,39H,7-10,15-19,33H2,1-6H3,(H,34,42)(H,35,40)(H2,36,37,41,43)/t25-,26+,28-,29-/m0/s1
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 2.00E+4n/an/an/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Tested for inhibition of synthetic HIV-1 protease by using fluorometric assay

J Med Chem 47: 1641-51 (2004)


Article DOI: 10.1021/jm030337m
BindingDB Entry DOI: 10.7270/Q2JD4XJK
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%