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Compile Data Set for Download or QSAR

Found 40 hits of ec50 for UniProtKB: P04585   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kcal/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)		BDBM192
PNG
((5R,6R)-1,5-dibenzyl-6-hydroxy-2,4-bis[(4-hydroxyp...)
Show SMILES O[C@@H]1CN(Cc2ccccc2)N(Cc2ccc(O)cc2)C(=O)N(Cc2ccc(O)cc2)[C@@H]1Cc1ccccc1 |r|
Show InChI InChI=1S/C32H33N3O4/c36-28-15-11-26(12-16-28)21-34-30(19-24-7-3-1-4-8-24)31(38)23-33(20-25-9-5-2-6-10-25)35(32(34)39)22-27-13-17-29(37)18-14-27/h1-18,30-31,36-38H,19-23H2/t30-,31-/m1/s1
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n/an/an/an/a 10n/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Antiviral activity against HIV protease

Bioorg Med Chem Lett 14: 4075-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.036
BindingDB Entry DOI: 10.7270/Q25B01ZK
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50130685
PNG
((-)-4-Amino-5-fluoro-1-(4-fluoro-5-hydroxymethyl-2...)
Show SMILES Nc1nc(=O)n(cc1F)[C@H]1OC(CO)C(F)=C1 |c:16|
Show InChI InChI=1S/C9H9F2N3O3/c10-4-1-7(17-6(4)3-15)14-2-5(11)8(12)13-9(14)16/h1-2,6-7,15H,3H2,(H2,12,13,16)/t6?,7-/m0/s1
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n/an/an/an/a 18n/an/an/an/a



The University of Georgia

Curated by ChEMBL


Assay Description
Anti-HIV-1 activity determined in human peripheral blood mononuclear PBM cells, expressed as EC50

J Med Chem 46: 3245-56 (2003)


Article DOI: 10.1021/jm0300274
BindingDB Entry DOI: 10.7270/Q20V8C6H
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50041043
PNG
((1-{(1S,2S,3R,4S)-1-Benzyl-2,3-dihydroxy-4-[3-meth...)
Show SMILES CC(C)C(NC(=O)OCc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)C(NC(=O)OCc1ccccn1)C(C)C
Show InChI InChI=1S/C42H52N6O8/c1-27(2)35(47-41(53)55-25-31-19-11-13-21-43-31)39(51)45-33(23-29-15-7-5-8-16-29)37(49)38(50)34(24-30-17-9-6-10-18-30)46-40(52)36(28(3)4)48-42(54)56-26-32-20-12-14-22-44-32/h5-22,27-28,33-38,49-50H,23-26H2,1-4H3,(H,45,51)(H,46,52)(H,47,53)(H,48,54)/t33-,34-,35?,36?,37-,38+/m0/s1
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n/an/an/an/a 20n/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Effective concentration of compound for inhibition of HIV 1 protease was determined

J Med Chem 37: 1035-54 (1994)


BindingDB Entry DOI: 10.7270/Q26Q1XWX
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50409934
PNG
(CHEMBL183095)
Show SMILES CCCCN1N(C[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=N)NO)C1=O)S(=O)(=O)c1cccc(OC)c1
Show InChI InChI=1S/C30H37N5O6S/c1-3-4-16-34-30(37)33(20-23-12-8-13-24(17-23)29(31)32-38)27(18-22-10-6-5-7-11-22)28(36)21-35(34)42(39,40)26-15-9-14-25(19-26)41-2/h5-15,17,19,27-28,36,38H,3-4,16,18,20-21H2,1-2H3,(H2,31,32)/t27-,28-/m1/s1
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n/an/an/an/a 30n/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Antiviral activity against HIV protease in absence of human serum

Bioorg Med Chem Lett 14: 4075-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.036
BindingDB Entry DOI: 10.7270/Q25B01ZK
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50041032
PNG
((1-{(1S,2R,3R,4S)-1-Benzyl-2,3-dihydroxy-4-[3-meth...)
Show SMILES CC(C)C(NC(=O)OCc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)C(NC(=O)OCc1ccccn1)C(C)C
Show InChI InChI=1S/C42H52N6O8/c1-27(2)35(47-41(53)55-25-31-19-11-13-21-43-31)39(51)45-33(23-29-15-7-5-8-16-29)37(49)38(50)34(24-30-17-9-6-10-18-30)46-40(52)36(28(3)4)48-42(54)56-26-32-20-12-14-22-44-32/h5-22,27-28,33-38,49-50H,23-26H2,1-4H3,(H,45,51)(H,46,52)(H,47,53)(H,48,54)/t33-,34-,35?,36?,37+,38+/m0/s1
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n/an/an/an/a 50n/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Effective concentration of compound for inhibition of HIV 1 protease was determined

J Med Chem 37: 1035-54 (1994)


BindingDB Entry DOI: 10.7270/Q26Q1XWX
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50041035
PNG
(CHEMBL269401 | N-{(1S,2R,3R,4S)-1-Benzyl-2,3-dihyd...)
Show SMILES CC(C)C(NC(=O)N(C)Cc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)C(NC(=O)N(C)Cc1ccccn1)C(C)C
Show InChI InChI=1S/C44H58N8O6/c1-29(2)37(49-43(57)51(5)27-33-21-13-15-23-45-33)41(55)47-35(25-31-17-9-7-10-18-31)39(53)40(54)36(26-32-19-11-8-12-20-32)48-42(56)38(30(3)4)50-44(58)52(6)28-34-22-14-16-24-46-34/h7-24,29-30,35-40,53-54H,25-28H2,1-6H3,(H,47,55)(H,48,56)(H,49,57)(H,50,58)/t35-,36-,37?,38?,39+,40+/m0/s1
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n/an/an/an/a 60n/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Effective concentration of compound for inhibition of HIV 1 protease was determined

J Med Chem 37: 1035-54 (1994)


BindingDB Entry DOI: 10.7270/Q26Q1XWX
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM197
PNG
((2S)-N-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2S)-3-meth...)
Show SMILES CC(C)[C@H](NC(=O)N(C)Cc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)N(C)Cc1ccccn1)C(C)C |r|
Show InChI InChI=1S/C44H58N8O6/c1-29(2)37(49-43(57)51(5)27-33-21-13-15-23-45-33)41(55)47-35(25-31-17-9-7-10-18-31)39(53)40(54)36(26-32-19-11-8-12-20-32)48-42(56)38(30(3)4)50-44(58)52(6)28-34-22-14-16-24-46-34/h7-24,29-30,35-40,53-54H,25-28H2,1-6H3,(H,47,55)(H,48,56)(H,49,57)(H,50,58)/t35-,36-,37-,38-,39+,40+/m0/s1
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n/an/an/an/a 70n/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Effective concentration of compound for inhibition of HIV 1 protease was determined

J Med Chem 37: 1035-54 (1994)


BindingDB Entry DOI: 10.7270/Q26Q1XWX
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50130675
PNG
((+)-4-Amino-1-(4-fluoro-5-hydroxymethyl-2,5-dihydr...)
Show SMILES Nc1ccn([C@H]2OC(CO)C(F)=C2)c(=O)n1 |c:11|
Show InChI InChI=1S/C9H10FN3O3/c10-5-3-8(16-6(5)4-14)13-2-1-7(11)12-9(13)15/h1-3,6,8,14H,4H2,(H2,11,12,15)/t6?,8-/m0/s1
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n/an/an/an/a 89n/an/an/an/a



The University of Georgia

Curated by ChEMBL


Assay Description
Anti-HIV-1 activity determined in human peripheral blood mononuclear PBM cells, expressed as EC50

J Med Chem 46: 3245-56 (2003)


Article DOI: 10.1021/jm0300274
BindingDB Entry DOI: 10.7270/Q20V8C6H
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50041023
PNG
((1-{(1S,2S,3S,4S)-1-Benzyl-2,3-dihydroxy-4-[3-meth...)
Show SMILES CC(C)C(NC(=O)OCc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C(NC(=O)OCc1ccccn1)C(C)C
Show InChI InChI=1S/C42H52N6O8/c1-27(2)35(47-41(53)55-25-31-19-11-13-21-43-31)39(51)45-33(23-29-15-7-5-8-16-29)37(49)38(50)34(24-30-17-9-6-10-18-30)46-40(52)36(28(3)4)48-42(54)56-26-32-20-12-14-22-44-32/h5-22,27-28,33-38,49-50H,23-26H2,1-4H3,(H,45,51)(H,46,52)(H,47,53)(H,48,54)/t33-,34-,35?,36?,37-,38-/m0/s1
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n/an/an/an/a 120n/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Effective concentration of compound for inhibition of HIV 1 protease was determined

J Med Chem 37: 1035-54 (1994)


BindingDB Entry DOI: 10.7270/Q26Q1XWX
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50002692
PNG
((AZT) 1-(4-Azido-5-hydroxymethyl-tetrahydro-furan-...)
Show SMILES Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,18)/t6-,7+,8+/m0/s1
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n/an/an/an/a 126n/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 IIIB in CEM-SS infected cells(Experiment 1)

Bioorg Med Chem Lett 9: 803-6 (1999)


BindingDB Entry DOI: 10.7270/Q2F76BRB
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50089102
PNG
(CHEMBL283116 | KNI-935)
Show SMILES Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](OC(=O)CCC(=O)OCC1OC(CC1N=[N+]=[N-])n1cc(C)c(=O)[nH]c1=O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NC(C)(C)C
Show InChI InChI=1S/C44H56N8O11S/c1-25-13-12-14-26(2)36(25)61-23-32(53)46-30(19-28-15-10-9-11-16-28)37(41(58)52-24-64-44(7,8)38(52)40(57)48-43(4,5)6)63-35(55)18-17-34(54)60-22-31-29(49-50-45)20-33(62-31)51-21-27(3)39(56)47-42(51)59/h9-16,21,29-31,33,37-38H,17-20,22-24H2,1-8H3,(H,46,53)(H,48,57)(H,47,56,59)/t29?,30-,31?,33?,37-,38+/m0/s1
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n/an/an/an/a 189n/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against HIV-1 IIIB/CEM-SS protease

Bioorg Med Chem Lett 10: 1227-31 (2000)


BindingDB Entry DOI: 10.7270/Q29Z944X
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50614419
PNG
(CHEMBL3186626)		PDB
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n/an/an/an/a 200n/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50041026
PNG
(CHEMBL10113 | N-{(1S,2S,3S,4S)-1-Benzyl-2,3-dihydr...)
Show SMILES CC(C)C(NC(=O)N(C)Cc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C(NC(=O)N(C)Cc1ccccn1)C(C)C
Show InChI InChI=1S/C44H58N8O6/c1-29(2)37(49-43(57)51(5)27-33-21-13-15-23-45-33)41(55)47-35(25-31-17-9-7-10-18-31)39(53)40(54)36(26-32-19-11-8-12-20-32)48-42(56)38(30(3)4)50-44(58)52(6)28-34-22-14-16-24-46-34/h7-24,29-30,35-40,53-54H,25-28H2,1-6H3,(H,47,55)(H,48,56)(H,49,57)(H,50,58)/t35-,36-,37?,38?,39-,40-/m0/s1
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n/an/an/an/a 280n/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Effective concentration of compound for inhibition of HIV 1 protease was determined

J Med Chem 37: 1035-54 (1994)


BindingDB Entry DOI: 10.7270/Q26Q1XWX
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50168212
PNG
(3-(2-Ethyl-phenylsulfanyl)-4-hydroxy-6-naphthalen-...)
Show SMILES CCCC1(Cc2cccc3ccccc23)CC(=O)C(Sc2ccccc2CC)C(=O)O1
Show InChI InChI=1S/C27H28O3S/c1-3-16-27(17-21-13-9-12-20-11-5-7-14-22(20)21)18-23(28)25(26(29)30-27)31-24-15-8-6-10-19(24)4-2/h5-15,25H,3-4,16-18H2,1-2H3
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n/an/an/an/a 1.70E+3n/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Effective concentration required to inhibit human immunodeficiency virus 1 protease in MT-4 cells

Bioorg Med Chem Lett 15: 3257-62 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.057
BindingDB Entry DOI: 10.7270/Q20V8C9V
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50409718
PNG
(CHEMBL2112118)
Show SMILES Nc1nc(=O)n(cc1F)[C@@H]1CC(F)(F)[C@H](CO)O1
Show InChI InChI=1S/C9H10F3N3O3/c10-4-2-15(8(17)14-7(4)13)6-1-9(11,12)5(3-16)18-6/h2,5-6,16H,1,3H2,(H2,13,14,17)/t5-,6-/m0/s1
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n/an/an/an/a 8.80E+3n/an/an/an/a



The University of Georgia

Curated by ChEMBL


Assay Description
Anti-HIV-1 activity determined in human peripheral blood mononuclear PBM cells, expressed as EC50

J Med Chem 46: 3245-56 (2003)


Article DOI: 10.1021/jm0300274
BindingDB Entry DOI: 10.7270/Q20V8C6H
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50409713
PNG
(CHEMBL473065)
Show SMILES Nc1ccn([C@@H]2CC(F)(F)[C@H](CO)O2)c(=O)n1 |r|
Show InChI InChI=1S/C9H11F2N3O3/c10-9(11)3-7(17-5(9)4-15)14-2-1-6(12)13-8(14)16/h1-2,5,7,15H,3-4H2,(H2,12,13,16)/t5-,7-/m0/s1
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n/an/an/an/a 1.15E+4n/an/an/an/a



The University of Georgia

Curated by ChEMBL


Assay Description
Anti-HIV-1 activity determined in human peripheral blood mononuclear PBM cells, expressed as EC50

J Med Chem 46: 3245-56 (2003)


Article DOI: 10.1021/jm0300274
BindingDB Entry DOI: 10.7270/Q20V8C6H
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM2198
PNG
((3-(2-tert-Butyl-5-methyl-phenylsulfanyl)-4-hydrox...)
Show SMILES CC(C)C1(CCc2ccccc2)CC(=O)C(Sc2cc(C)ccc2C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C27H34O3S/c1-18(2)27(15-14-20-10-8-7-9-11-20)17-22(28)24(25(29)30-27)31-23-16-19(3)12-13-21(23)26(4,5)6/h7-13,16,18,24H,14-15,17H2,1-6H3
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n/an/an/an/a 1.50E+4n/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Effective concentration required to inhibit human immunodeficiency virus 1 protease in MT-4 cells

Bioorg Med Chem Lett 15: 3257-62 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.057
BindingDB Entry DOI: 10.7270/Q20V8C9V
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50130673
PNG
((+)-4-Amino-5-fluoro-1-(4-fluoro-5-hydroxymethyl-2...)
Show SMILES Nc1nc(=O)n(cc1F)[C@@H]1OC(CO)C(F)=C1 |c:16|
Show InChI InChI=1S/C9H9F2N3O3/c10-4-1-7(17-6(4)3-15)14-2-5(11)8(12)13-9(14)16/h1-2,6-7,15H,3H2,(H2,12,13,16)/t6?,7-/m1/s1
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n/an/an/an/a 3.00E+4n/an/an/an/a



The University of Georgia

Curated by ChEMBL


Assay Description
Anti-HIV-1 activity determined in human peripheral blood mononuclear PBM cells, expressed as EC50

J Med Chem 46: 3245-56 (2003)


Article DOI: 10.1021/jm0300274
BindingDB Entry DOI: 10.7270/Q20V8C6H
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50422483
PNG
(CHEMBL472672)
Show SMILES Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1O[C@@H](CO)C(F)=C1 |r,c:19|
Show InChI InChI=1S/C10H10FN5O3/c11-4-1-6(19-5(4)2-17)16-3-13-7-8(16)14-10(12)15-9(7)18/h1,3,5-6,17H,2H2,(H3,12,14,15,18)/t5-,6-/m0/s1
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n/an/an/an/a 3.85E+4n/an/an/an/a



The University of Georgia

Curated by ChEMBL


Assay Description
Anti-HIV-1 activity determined in human peripheral blood mononuclear PBM cells, expressed as EC50

J Med Chem 46: 3245-56 (2003)


Article DOI: 10.1021/jm0300274
BindingDB Entry DOI: 10.7270/Q20V8C6H
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50409724
PNG
(CHEMBL2112119)
Show SMILES Nc1nc(=O)n(cc1F)[C@H]1CC(F)(F)[C@H](CO)O1
Show InChI InChI=1S/C9H10F3N3O3/c10-4-2-15(8(17)14-7(4)13)6-1-9(11,12)5(3-16)18-6/h2,5-6,16H,1,3H2,(H2,13,14,17)/t5-,6+/m0/s1
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n/an/an/an/a>1.00E+5n/an/an/an/a



The University of Georgia

Curated by ChEMBL


Assay Description
Anti-HIV-1 activity determined in human peripheral blood mononuclear PBM cells, expressed as EC50

J Med Chem 46: 3245-56 (2003)


Article DOI: 10.1021/jm0300274
BindingDB Entry DOI: 10.7270/Q20V8C6H
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50409723
PNG
(CHEMBL475089)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1CC(F)(F)[C@H](CO)O1 |r|
Show InChI InChI=1S/C10H11F2N5O2/c11-10(12)1-6(19-5(10)2-18)17-4-16-7-8(13)14-3-15-9(7)17/h3-6,18H,1-2H2,(H2,13,14,15)/t5-,6-/m0/s1
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n/an/an/an/a>1.00E+5n/an/an/an/a



The University of Georgia

Curated by ChEMBL


Assay Description
Anti-HIV-1 activity determined in human peripheral blood mononuclear PBM cells, expressed as EC50

J Med Chem 46: 3245-56 (2003)


Article DOI: 10.1021/jm0300274
BindingDB Entry DOI: 10.7270/Q20V8C6H
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50409722
PNG
(CHEMBL453416)
Show SMILES OC[C@@H]1O[C@H](CC1(F)F)n1cnc2c1nc[nH]c2=O |r|
Show InChI InChI=1S/C10H10F2N4O3/c11-10(12)1-6(19-5(10)2-17)16-4-15-7-8(16)13-3-14-9(7)18/h3-6,17H,1-2H2,(H,13,14,18)/t5-,6+/m0/s1
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n/an/an/an/a>1.00E+5n/an/an/an/a



The University of Georgia

Curated by ChEMBL


Assay Description
Anti-HIV-1 activity determined in human peripheral blood mononuclear PBM cells, expressed as EC50

J Med Chem 46: 3245-56 (2003)


Article DOI: 10.1021/jm0300274
BindingDB Entry DOI: 10.7270/Q20V8C6H
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50409721
PNG
(CHEMBL473066)
Show SMILES Nc1ccn([C@H]2CC(F)(F)[C@H](CO)O2)c(=O)n1 |r|
Show InChI InChI=1S/C9H11F2N3O3/c10-9(11)3-7(17-5(9)4-15)14-2-1-6(12)13-8(14)16/h1-2,5,7,15H,3-4H2,(H2,12,13,16)/t5-,7+/m0/s1
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n/an/an/an/a>1.00E+5n/an/an/an/a



The University of Georgia

Curated by ChEMBL


Assay Description
Anti-HIV-1 activity determined in human peripheral blood mononuclear PBM cells, expressed as EC50

J Med Chem 46: 3245-56 (2003)


Article DOI: 10.1021/jm0300274
BindingDB Entry DOI: 10.7270/Q20V8C6H
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50409720
PNG
(CHEMBL515130)
Show SMILES Nc1ncnc2n(cnc12)[C@H]1CC(F)(F)[C@H](CO)O1 |r|
Show InChI InChI=1S/C10H11F2N5O2/c11-10(12)1-6(19-5(10)2-18)17-4-16-7-8(13)14-3-15-9(7)17/h3-6,18H,1-2H2,(H2,13,14,15)/t5-,6+/m0/s1
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n/an/an/an/a>1.00E+5n/an/an/an/a



The University of Georgia

Curated by ChEMBL


Assay Description
Anti-HIV-1 activity determined in human peripheral blood mononuclear PBM cells, expressed as EC50

J Med Chem 46: 3245-56 (2003)


Article DOI: 10.1021/jm0300274
BindingDB Entry DOI: 10.7270/Q20V8C6H
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50409719
PNG
(CHEMBL514452)
Show SMILES Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1CC(F)(F)[C@H](CO)O1 |r|
Show InChI InChI=1S/C10H11F2N5O3/c11-10(12)1-5(20-4(10)2-18)17-3-14-6-7(17)15-9(13)16-8(6)19/h3-5,18H,1-2H2,(H3,13,15,16,19)/t4-,5-/m0/s1
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n/an/an/an/a>1.00E+5n/an/an/an/a



The University of Georgia

Curated by ChEMBL


Assay Description
Anti-HIV-1 activity determined in human peripheral blood mononuclear PBM cells, expressed as EC50

J Med Chem 46: 3245-56 (2003)


Article DOI: 10.1021/jm0300274
BindingDB Entry DOI: 10.7270/Q20V8C6H
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50409717
PNG
(CHEMBL2112120)
Show SMILES Cc1cn([C@H]2CC(F)(F)[C@H](CO)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C10H12F2N2O4/c1-5-3-14(9(17)13-8(5)16)7-2-10(11,12)6(4-15)18-7/h3,6-7,15H,2,4H2,1H3,(H,13,16,17)/t6-,7+/m0/s1
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n/an/an/an/a>1.00E+5n/an/an/an/a



The University of Georgia

Curated by ChEMBL


Assay Description
Anti-HIV-1 activity determined in human peripheral blood mononuclear PBM cells, expressed as EC50

J Med Chem 46: 3245-56 (2003)


Article DOI: 10.1021/jm0300274
BindingDB Entry DOI: 10.7270/Q20V8C6H
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50409716
PNG
(CHEMBL525052)
Show SMILES OC[C@@H]1O[C@H](CC1(F)F)n1ccc(=O)[nH]c1=O |r|
Show InChI InChI=1S/C9H10F2N2O4/c10-9(11)3-7(17-5(9)4-14)13-2-1-6(15)12-8(13)16/h1-2,5,7,14H,3-4H2,(H,12,15,16)/t5-,7+/m0/s1
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n/an/an/an/a>1.00E+5n/an/an/an/a



The University of Georgia

Curated by ChEMBL


Assay Description
Anti-HIV-1 activity determined in human peripheral blood mononuclear PBM cells, expressed as EC50

J Med Chem 46: 3245-56 (2003)


Article DOI: 10.1021/jm0300274
BindingDB Entry DOI: 10.7270/Q20V8C6H
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50409715
PNG
(CHEMBL473685)
Show SMILES OC[C@@H]1O[C@@H](CC1(F)F)n1cnc2c1nc[nH]c2=O |r|
Show InChI InChI=1S/C10H10F2N4O3/c11-10(12)1-6(19-5(10)2-17)16-4-15-7-8(16)13-3-14-9(7)18/h3-6,17H,1-2H2,(H,13,14,18)/t5-,6-/m0/s1
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n/an/an/an/a>1.00E+5n/an/an/an/a



The University of Georgia

Curated by ChEMBL


Assay Description
Anti-HIV-1 activity determined in human peripheral blood mononuclear PBM cells, expressed as EC50

J Med Chem 46: 3245-56 (2003)


Article DOI: 10.1021/jm0300274
BindingDB Entry DOI: 10.7270/Q20V8C6H
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50409714
PNG
(CHEMBL473691)
Show SMILES Cc1cn([C@@H]2CC(F)(F)[C@H](CO)O2)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C10H12F2N2O4/c1-5-3-14(9(17)13-8(5)16)7-2-10(11,12)6(4-15)18-7/h3,6-7,15H,2,4H2,1H3,(H,13,16,17)/t6-,7-/m0/s1
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n/an/an/an/a>1.00E+5n/an/an/an/a



The University of Georgia

Curated by ChEMBL


Assay Description
Anti-HIV-1 activity determined in human peripheral blood mononuclear PBM cells, expressed as EC50

J Med Chem 46: 3245-56 (2003)


Article DOI: 10.1021/jm0300274
BindingDB Entry DOI: 10.7270/Q20V8C6H
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50409712
PNG
(CHEMBL473692)
Show SMILES OC[C@@H]1O[C@@H](CC1(F)F)n1ccc(=O)[nH]c1=O |r|
Show InChI InChI=1S/C9H10F2N2O4/c10-9(11)3-7(17-5(9)4-14)13-2-1-6(15)12-8(13)16/h1-2,5,7,14H,3-4H2,(H,12,15,16)/t5-,7-/m0/s1
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n/an/an/an/a>1.00E+5n/an/an/an/a



The University of Georgia

Curated by ChEMBL


Assay Description
Anti-HIV-1 activity determined in human peripheral blood mononuclear PBM cells, expressed as EC50

J Med Chem 46: 3245-56 (2003)


Article DOI: 10.1021/jm0300274
BindingDB Entry DOI: 10.7270/Q20V8C6H
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50409711
PNG
(CHEMBL449667)
Show SMILES Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1CC(F)(F)[C@H](CO)O1 |r|
Show InChI InChI=1S/C10H11F2N5O3/c11-10(12)1-5(20-4(10)2-18)17-3-14-6-7(17)15-9(13)16-8(6)19/h3-5,18H,1-2H2,(H3,13,15,16,19)/t4-,5+/m0/s1
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n/an/an/an/a>1.00E+5n/an/an/an/a



The University of Georgia

Curated by ChEMBL


Assay Description
Anti-HIV-1 activity determined in human peripheral blood mononuclear PBM cells, expressed as EC50

J Med Chem 46: 3245-56 (2003)


Article DOI: 10.1021/jm0300274
BindingDB Entry DOI: 10.7270/Q20V8C6H
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50422488
PNG
(CHEMBL472673)
Show SMILES Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@@H](CO)C(F)=C1 |r,c:19|
Show InChI InChI=1S/C10H10FN5O3/c11-4-1-6(19-5(4)2-17)16-3-13-7-8(16)14-10(12)15-9(7)18/h1,3,5-6,17H,2H2,(H3,12,14,15,18)/t5-,6+/m0/s1
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n/an/an/an/a>1.00E+5n/an/an/an/a



The University of Georgia

Curated by ChEMBL


Assay Description
Anti-HIV-1 activity determined in human peripheral blood mononuclear PBM cells, expressed as EC50

J Med Chem 46: 3245-56 (2003)


Article DOI: 10.1021/jm0300274
BindingDB Entry DOI: 10.7270/Q20V8C6H
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50422487
PNG
(CHEMBL475712)
Show SMILES Cc1cn([C@H]2O[C@@H](CO)C(F)=C2)c(=O)[nH]c1=O |r,c:10|
Show InChI InChI=1S/C10H11FN2O4/c1-5-3-13(10(16)12-9(5)15)8-2-6(11)7(4-14)17-8/h2-3,7-8,14H,4H2,1H3,(H,12,15,16)/t7-,8-/m0/s1
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n/an/an/an/a>1.00E+5n/an/an/an/a



The University of Georgia

Curated by ChEMBL


Assay Description
Anti-HIV-1 activity determined in human peripheral blood mononuclear PBM cells, expressed as EC50

J Med Chem 46: 3245-56 (2003)


Article DOI: 10.1021/jm0300274
BindingDB Entry DOI: 10.7270/Q20V8C6H
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50422486
PNG
(CHEMBL515101)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@@H](CO)C(F)=C1 |r,c:18|
Show InChI InChI=1S/C10H10FN5O2/c11-5-1-7(18-6(5)2-17)16-4-15-8-9(12)13-3-14-10(8)16/h1,3-4,6-7,17H,2H2,(H2,12,13,14)/t6-,7+/m0/s1
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n/an/an/an/a>1.00E+5n/an/an/an/a



The University of Georgia

Curated by ChEMBL


Assay Description
Anti-HIV-1 activity determined in human peripheral blood mononuclear PBM cells, expressed as EC50

J Med Chem 46: 3245-56 (2003)


Article DOI: 10.1021/jm0300274
BindingDB Entry DOI: 10.7270/Q20V8C6H
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50422484
PNG
(CHEMBL2311165)
Show SMILES OC[C@H]1O[C@H](C=C1F)n1cnc2c1nc[nH]c2=O |c:5|
Show InChI InChI=1S/C10H9FN4O3/c11-5-1-7(18-6(5)2-16)15-4-14-8-9(15)12-3-13-10(8)17/h1,3-4,6-7,16H,2H2,(H,12,13,17)/t6-,7-/m1/s1
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n/an/an/an/a>1.00E+5n/an/an/an/a



The University of Georgia

Curated by ChEMBL


Assay Description
Anti-HIV-1 activity determined in human peripheral blood mononuclear PBM cells, expressed as EC50

J Med Chem 46: 3245-56 (2003)


Article DOI: 10.1021/jm0300274
BindingDB Entry DOI: 10.7270/Q20V8C6H
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50422482
PNG
(CHEMBL474033)
Show SMILES Cc1cn([C@@H]2O[C@@H](CO)C(F)=C2)c(=O)[nH]c1=O |r,c:10|
Show InChI InChI=1S/C10H11FN2O4/c1-5-3-13(10(16)12-9(5)15)8-2-6(11)7(4-14)17-8/h2-3,7-8,14H,4H2,1H3,(H,12,15,16)/t7-,8+/m0/s1
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n/an/an/an/a>1.00E+5n/an/an/an/a



The University of Georgia

Curated by ChEMBL


Assay Description
Anti-HIV-1 activity determined in human peripheral blood mononuclear PBM cells, expressed as EC50

J Med Chem 46: 3245-56 (2003)


Article DOI: 10.1021/jm0300274
BindingDB Entry DOI: 10.7270/Q20V8C6H
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50130671
PNG
((+)-1-(4-Fluoro-5-hydroxymethyl-2,5-dihydro-furan-...)
Show SMILES OCC1O[C@H](C=C1F)n1ccc(=O)[nH]c1=O |c:5|
Show InChI InChI=1S/C9H9FN2O4/c10-5-3-8(16-6(5)4-13)12-2-1-7(14)11-9(12)15/h1-3,6,8,13H,4H2,(H,11,14,15)/t6?,8-/m1/s1
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n/an/an/an/a>1.00E+5n/an/an/an/a



The University of Georgia

Curated by ChEMBL


Assay Description
Anti-HIV-1 activity determined in human peripheral blood mononuclear PBM cells, expressed as EC50

J Med Chem 46: 3245-56 (2003)


Article DOI: 10.1021/jm0300274
BindingDB Entry DOI: 10.7270/Q20V8C6H
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50130692
PNG
((+)-4-Amino-1-(4-fluoro-5-hydroxymethyl-2,5-dihydr...)
Show SMILES Nc1ccn([C@@H]2OC(CO)C(F)=C2)c(=O)n1 |c:11|
Show InChI InChI=1S/C9H10FN3O3/c10-5-3-8(16-6(5)4-14)13-2-1-7(11)12-9(13)15/h1-3,6,8,14H,4H2,(H2,11,12,15)/t6?,8-/m1/s1
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n/an/an/an/a>1.00E+5n/an/an/an/a



The University of Georgia

Curated by ChEMBL


Assay Description
Anti-HIV-1 activity determined in human peripheral blood mononuclear PBM cells, expressed as EC50

J Med Chem 46: 3245-56 (2003)


Article DOI: 10.1021/jm0300274
BindingDB Entry DOI: 10.7270/Q20V8C6H
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50130672
PNG
((+)-1-(4-Fluoro-5-hydroxymethyl-2,5-dihydro-furan-...)
Show SMILES OCC1O[C@@H](C=C1F)n1ccc(=O)[nH]c1=O |c:5|
Show InChI InChI=1S/C9H9FN2O4/c10-5-3-8(16-6(5)4-13)12-2-1-7(14)11-9(12)15/h1-3,6,8,13H,4H2,(H,11,14,15)/t6?,8-/m0/s1
PDB
MMDB

UniProtKB/SwissProt

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

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Article
PubMed
n/an/an/an/a>1.00E+5n/an/an/an/a



The University of Georgia

Curated by ChEMBL


Assay Description
Anti-HIV-1 activity determined in human peripheral blood mononuclear PBM cells, expressed as EC50

J Med Chem 46: 3245-56 (2003)


Article DOI: 10.1021/jm0300274
BindingDB Entry DOI: 10.7270/Q20V8C6H
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50422485
PNG
(CHEMBL2112548)
Show SMILES Nc1ncnc2n(cnc12)[C@H]1O[C@@H](CO)C(F)=C1 |r,c:18|
Show InChI InChI=1S/C10H10FN5O2/c11-5-1-7(18-6(5)2-17)16-4-15-8-9(12)13-3-14-10(8)16/h1,3-4,6-7,17H,2H2,(H2,12,13,14)/t6-,7-/m0/s1
PDB
MMDB

UniProtKB/SwissProt

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

Similars
Article
PubMed
n/an/an/an/a>1.00E+5n/an/an/an/a



The University of Georgia

Curated by ChEMBL


Assay Description
Anti-HIV-1 activity determined in human peripheral blood mononuclear PBM cells, expressed as EC50

J Med Chem 46: 3245-56 (2003)


Article DOI: 10.1021/jm0300274
BindingDB Entry DOI: 10.7270/Q20V8C6H
More data for this
Ligand-Target Pair