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Compile Data Set for Download or QSAR

Found 98 hits with Last Name = 'pei' and Initial = 'g'   
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
Caspase-1


(Homo sapiens (Human))		BDBM50058526
PNG
((S)-3-{[(1S,9S)-9-(4-Carboxymethoxy-benzoylamino)-...)
Show SMILES OC(=O)COc1ccc(cc1)C(=O)N[C@H]1CCC(=O)N2CCC[C@H](N2C1=O)C(=O)N[C@@H](CC(O)=O)C=O
Show InChI InChI=1S/C23H26N4O10/c28-11-14(10-19(30)31)24-22(35)17-2-1-9-26-18(29)8-7-16(23(36)27(17)26)25-21(34)13-3-5-15(6-4-13)37-12-20(32)33/h3-6,11,14,16-17H,1-2,7-10,12H2,(H,24,35)(H,25,34)(H,30,31)(H,32,33)/t14-,16-,17-/m0/s1
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 1n/an/an/an/an/an/an/an/a



Sanofi Winthrop Inc.

Curated by ChEMBL


Assay Description
Reversible Inhibition constants of the compound against IL-1 beta converting enzyme (ICE)

J Med Chem 40: 1941-6 (1997)


Article DOI: 10.1021/jm9701637
BindingDB Entry DOI: 10.7270/Q2CC0ZSQ
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))		BDBM50058530
PNG
((S)-3-{[(1S,9S)-9-(2-Fluoro-benzoylamino)-6,10-dio...)
Show SMILES OC(=O)C[C@H](NC(=O)[C@@H]1CCCN2N1C(=O)[C@H](CCC2=O)NC(=O)c1ccccc1F)C=O
Show InChI InChI=1S/C21H23FN4O7/c22-14-5-2-1-4-13(14)19(31)24-15-7-8-17(28)25-9-3-6-16(26(25)21(15)33)20(32)23-12(11-27)10-18(29)30/h1-2,4-5,11-12,15-16H,3,6-10H2,(H,23,32)(H,24,31)(H,29,30)/t12-,15-,16-/m0/s1
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 1n/an/an/an/an/an/an/an/a



Sanofi Winthrop Inc.

Curated by ChEMBL


Assay Description
Reversible Inhibition constants of the compound against IL-1 beta converting enzyme (ICE)

J Med Chem 40: 1941-6 (1997)


Article DOI: 10.1021/jm9701637
BindingDB Entry DOI: 10.7270/Q2CC0ZSQ
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))		BDBM50058528
PNG
((S)-3-[((1S,9S)-9-Benzoylamino-6,10-dioxo-octahydr...)
Show SMILES OC(=O)C[C@H](NC(=O)[C@@H]1CCCN2N1C(=O)[C@H](CCC2=O)NC(=O)c1ccccc1)C=O
Show InChI InChI=1S/C21H24N4O7/c26-12-14(11-18(28)29)22-20(31)16-7-4-10-24-17(27)9-8-15(21(32)25(16)24)23-19(30)13-5-2-1-3-6-13/h1-3,5-6,12,14-16H,4,7-11H2,(H,22,31)(H,23,30)(H,28,29)/t14-,15-,16-/m0/s1
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 5n/an/an/an/an/an/an/an/a



Sanofi Winthrop Inc.

Curated by ChEMBL


Assay Description
Reversible Inhibition constants of the compound against IL-1 beta converting enzyme (ICE)

J Med Chem 40: 1941-6 (1997)


Article DOI: 10.1021/jm9701637
BindingDB Entry DOI: 10.7270/Q2CC0ZSQ
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))		BDBM50058527
PNG
((S)-2-[(S)-2-((S)-2-Acetylamino-3-methyl-butyrylam...)
Show SMILES CC(C)[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(O)=O
Show InChI InChI=1S/C14H23N3O7/c1-6(2)11(16-8(4)18)13(22)15-7(3)12(21)17-9(14(23)24)5-10(19)20/h6-7,9,11H,5H2,1-4H3,(H,15,22)(H,16,18)(H,17,21)(H,19,20)(H,23,24)/t7-,9-,11-/m0/s1
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 6n/an/an/an/an/an/an/an/a



Sanofi Winthrop Inc.

Curated by ChEMBL


Assay Description
Reversible Inhibition constants of the compound against IL-1 beta converting enzyme (ICE)

J Med Chem 40: 1941-6 (1997)


Article DOI: 10.1021/jm9701637
BindingDB Entry DOI: 10.7270/Q2CC0ZSQ
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))		BDBM50058529
PNG
((S)-2-[(S)-2-((S)-2-Benzyloxycarbonylamino-3-methy...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(O)=O
Show InChI InChI=1S/C20H27N3O8/c1-11(2)16(23-20(30)31-10-13-7-5-4-6-8-13)18(27)21-12(3)17(26)22-14(19(28)29)9-15(24)25/h4-8,11-12,14,16H,9-10H2,1-3H3,(H,21,27)(H,22,26)(H,23,30)(H,24,25)(H,28,29)/t12-,14-,16-/m0/s1
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 15n/an/an/an/an/an/an/an/a



Sanofi Winthrop Inc.

Curated by ChEMBL


Assay Description
Reversible Inhibition constants of the compound against IL-1 beta converting enzyme (ICE)

J Med Chem 40: 1941-6 (1997)


Article DOI: 10.1021/jm9701637
BindingDB Entry DOI: 10.7270/Q2CC0ZSQ
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))		BDBM50058531
PNG
((S)-3-[((1S,9S)-9-Benzyloxycarbonylamino-6,10-diox...)
Show SMILES OC(=O)C[C@H](NC(=O)[C@@H]1CCCN2N1C(=O)[C@H](CCC2=O)NC(=O)OCc1ccccc1)C=O
Show InChI InChI=1S/C22H26N4O8/c27-12-15(11-19(29)30)23-20(31)17-7-4-10-25-18(28)9-8-16(21(32)26(17)25)24-22(33)34-13-14-5-2-1-3-6-14/h1-3,5-6,12,15-17H,4,7-11,13H2,(H,23,31)(H,24,33)(H,29,30)/t15-,16-,17-/m0/s1
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 25n/an/an/an/an/an/an/an/a



Sanofi Winthrop Inc.

Curated by ChEMBL


Assay Description
Reversible Inhibition constants of the compound against IL-1 beta converting enzyme (ICE)

J Med Chem 40: 1941-6 (1997)


Article DOI: 10.1021/jm9701637
BindingDB Entry DOI: 10.7270/Q2CC0ZSQ
More data for this
Ligand-Target Pair
Glutathione reductase


(Saccharomyces cerevisiae)		BDBM50171438
PNG
(2-Acetylamino-3-[4-(2-acetylamino-2-carboxy-ethyls...)
Show SMILES CC(=O)NC(CSC(=O)Nc1ccc(NC(=O)SCC(NC(C)=O)C(O)=O)cc1)C(O)=O
Show InChI InChI=1S/C18H22N4O8S2/c1-9(23)19-13(15(25)26)7-31-17(29)21-11-3-5-12(6-4-11)22-18(30)32-8-14(16(27)28)20-10(2)24/h3-6,13-14H,7-8H2,1-2H3,(H,19,23)(H,20,24)(H,21,29)(H,22,30)(H,25,26)(H,27,28)
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 8.80E+4n/an/an/an/an/an/a7.4n/a



South Dakota State University

Curated by ChEMBL


Assay Description
Inhibition of yeast glutathione reductase for 30 minutes pH 7.4 at 25 degree C at 0.2 mM

J Med Chem 48: 5224-31 (2005)


Article DOI: 10.1021/jm050030i
BindingDB Entry DOI: 10.7270/Q2SQ8ZW8
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM4163
PNG
((2S,4S)-N-tert-butyl-4-chloro-1-[(2S,3S)-2-hydroxy...)
Show SMILES Cc1cc(O)c(C)c(c1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)[C@H](O)C(=O)N1C[C@@H](Cl)C[C@H]1C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C32H38ClN3O5/c1-18-12-24(19(2)27(37)13-18)29(39)34-25(15-20-10-11-21-8-6-7-9-22(21)14-20)28(38)31(41)36-17-23(33)16-26(36)30(40)35-32(3,4)5/h6-14,23,25-26,28,37-38H,15-17H2,1-5H3,(H,34,39)(H,35,40)/t23-,25-,26-,28-/m0/s1
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n/an/a 0.800n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease

J Med Chem 45: 333-43 (2002)


BindingDB Entry DOI: 10.7270/Q20K27VB
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM4124
PNG
((2S,4S)-N-tert-butyl-4-chloro-1-[(2S,3S)-2-hydroxy...)
Show SMILES Cc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1C[C@@H](Cl)C[C@H]1C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C27H34ClN3O5/c1-16-19(11-8-12-22(16)32)24(34)29-20(13-17-9-6-5-7-10-17)23(33)26(36)31-15-18(28)14-21(31)25(35)30-27(2,3)4/h5-12,18,20-21,23,32-33H,13-15H2,1-4H3,(H,29,34)(H,30,35)/t18-,20-,21-,23-/m0/s1
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n/an/a 0.800n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease

J Med Chem 45: 333-43 (2002)


BindingDB Entry DOI: 10.7270/Q20K27VB
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50321697
PNG
(1-allyl-1-(1-(((3S,4R)-1-(cyclopentanecarbonyl)-4-...)
Show SMILES O[C@@]1(CN(C[C@@H]1CN1CCC(CC1)N(CC=C)C(=O)NCc1ccc(cc1)C(F)(F)F)C(=O)C1CCCC1)c1ccccc1 |r|
Show InChI InChI=1S/C34H43F3N4O3/c1-2-18-41(32(43)38-21-25-12-14-28(15-13-25)34(35,36)37)30-16-19-39(20-17-30)22-29-23-40(31(42)26-8-6-7-9-26)24-33(29,44)27-10-4-3-5-11-27/h2-5,10-15,26,29-30,44H,1,6-9,16-24H2,(H,38,43)/t29-,33-/m0/s1
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n/an/a 1.10n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 expressed in CHO cells assessed as inhibition of RANTES-induced [35S]GTPgamma binding by scintillation proximity assay

Bioorg Med Chem Lett 20: 4012-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.102
BindingDB Entry DOI: 10.7270/Q2H132Z4
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50321683
PNG
(4-chlorobenzyl allyl(1-(((3S,4R)-1-(cyclopentaneca...)
Show SMILES O[C@@]1(CN(C[C@@H]1CN1CCC(CC1)N(CC=C)C(=O)OCc1ccc(Cl)cc1)C(=O)C1CCCC1)c1ccccc1 |r|
Show InChI InChI=1S/C33H42ClN3O4/c1-2-18-37(32(39)41-23-25-12-14-29(34)15-13-25)30-16-19-35(20-17-30)21-28-22-36(31(38)26-8-6-7-9-26)24-33(28,40)27-10-4-3-5-11-27/h2-5,10-15,26,28,30,40H,1,6-9,16-24H2/t28-,33-/m0/s1
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n/an/a 1.10n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 expressed in CHO cells assessed as inhibition of RANTES-induced [35S]GTPgamma binding by scintillation proximity assay

Bioorg Med Chem Lett 20: 4012-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.102
BindingDB Entry DOI: 10.7270/Q2H132Z4
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM4165
PNG
((2S,4S)-N-tert-butyl-4-chloro-1-[(2S,3S)-3-[(5-flu...)
Show SMILES Cc1c(O)cc(F)cc1C(=O)N[C@@H](Cc1ccc2ccccc2c1)[C@H](O)C(=O)N1C[C@@H](Cl)C[C@H]1C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C31H35ClFN3O5/c1-17-23(14-22(33)15-26(17)37)28(39)34-24(12-18-9-10-19-7-5-6-8-20(19)11-18)27(38)30(41)36-16-21(32)13-25(36)29(40)35-31(2,3)4/h5-11,14-15,21,24-25,27,37-38H,12-13,16H2,1-4H3,(H,34,39)(H,35,40)/t21-,24-,25-,27-/m0/s1
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n/an/a 1.20n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease

J Med Chem 45: 333-43 (2002)


BindingDB Entry DOI: 10.7270/Q20K27VB
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM4161
PNG
((2S,4S)-N-tert-butyl-4-chloro-1-[(2S,3S)-4-(3,5-di...)
Show SMILES Cc1cc(O)c(C)c(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C(=O)N1C[C@@H](Cl)C[C@H]1C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C28H34ClF2N3O5/c1-14-6-20(15(2)23(35)7-14)25(37)32-21(10-16-8-18(30)12-19(31)9-16)24(36)27(39)34-13-17(29)11-22(34)26(38)33-28(3,4)5/h6-9,12,17,21-22,24,35-36H,10-11,13H2,1-5H3,(H,32,37)(H,33,38)/t17-,21-,22-,24-/m0/s1
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n/an/a 1.20n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease

J Med Chem 45: 333-43 (2002)


BindingDB Entry DOI: 10.7270/Q20K27VB
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM4160
PNG
((2S,4S)-N-tert-butyl-4-chloro-1-[(2S,3S)-2-hydroxy...)
Show SMILES Cc1cc(O)c(C)c(c1)C(=O)N[C@@H](Cc1ccc(cc1)-c1ccccc1)[C@H](O)C(=O)N1C[C@@H](Cl)C[C@H]1C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C34H40ClN3O5/c1-20-15-26(21(2)29(39)16-20)31(41)36-27(17-22-11-13-24(14-12-22)23-9-7-6-8-10-23)30(40)33(43)38-19-25(35)18-28(38)32(42)37-34(3,4)5/h6-16,25,27-28,30,39-40H,17-19H2,1-5H3,(H,36,41)(H,37,42)/t25-,27-,28-,30-/m0/s1
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n/an/a 1.30n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease

J Med Chem 45: 333-43 (2002)


BindingDB Entry DOI: 10.7270/Q20K27VB
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM4154
PNG
((2S,4S)-N-tert-butyl-4-chloro-1-[(2S,3S)-2-hydroxy...)
Show SMILES Cc1cccc(C[C@H](NC(=O)c2cc(C)cc(O)c2C)[C@H](O)C(=O)N2C[C@@H](Cl)C[C@H]2C(=O)NC(C)(C)C)c1 |r|
Show InChI InChI=1S/C29H38ClN3O5/c1-16-8-7-9-19(10-16)13-22(31-26(36)21-11-17(2)12-24(34)18(21)3)25(35)28(38)33-15-20(30)14-23(33)27(37)32-29(4,5)6/h7-12,20,22-23,25,34-35H,13-15H2,1-6H3,(H,31,36)(H,32,37)/t20-,22-,23-,25-/m0/s1
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n/an/a 1.30n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease

J Med Chem 45: 333-43 (2002)


BindingDB Entry DOI: 10.7270/Q20K27VB
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM4144
PNG
((2S,4S)-N-tert-butyl-4-chloro-1-[(2S,3S)-2-hydroxy...)
Show SMILES Cc1cc(O)c(C)c(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1C[C@@H](Cl)C[C@H]1C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C28H36ClN3O5/c1-16-11-20(17(2)23(33)12-16)25(35)30-21(13-18-9-7-6-8-10-18)24(34)27(37)32-15-19(29)14-22(32)26(36)31-28(3,4)5/h6-12,19,21-22,24,33-34H,13-15H2,1-5H3,(H,30,35)(H,31,36)/t19-,21-,22-,24-/m0/s1
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n/an/a 1.30n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease

J Med Chem 45: 333-43 (2002)


BindingDB Entry DOI: 10.7270/Q20K27VB
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50325319
PNG
(1-allyl-1-(1-(((3S,4R)-1-(cyclopentanecarbonyl)-4-...)
Show SMILES O[C@@]1(CN(C[C@@H]1CN1CCC(CC1)N(CC=C)C(=O)NCc1ccc(cc1)C(F)(F)F)C(=O)C1CCCC1)c1cccc(F)c1 |r|
Show InChI InChI=1S/C34H42F4N4O3/c1-2-16-42(32(44)39-20-24-10-12-26(13-11-24)34(36,37)38)30-14-17-40(18-15-30)21-28-22-41(31(43)25-6-3-4-7-25)23-33(28,45)27-8-5-9-29(35)19-27/h2,5,8-13,19,25,28,30,45H,1,3-4,6-7,14-18,20-23H2,(H,39,44)/t28-,33-/m0/s1
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n/an/a 1.38n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human CCR5 expressed in CHO cells assessed as inhibition of RANTES-stimulated [35S]GTPgammaS binding

Bioorg Med Chem Lett 20: 5334-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.046
BindingDB Entry DOI: 10.7270/Q2J67H49
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM4264
PNG
((2-Bromo-3-hydroxy)benzoyl-(2S,3S)-AHPBA-4(S)-Cl-P...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1C[C@H](Cl)CN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1Br |r|
Show InChI InChI=1S/C26H31BrClN3O5/c1-26(2,3)30-24(35)19-13-16(28)14-31(19)25(36)22(33)18(12-15-8-5-4-6-9-15)29-23(34)17-10-7-11-20(32)21(17)27/h4-11,16,18-19,22,32-33H,12-14H2,1-3H3,(H,29,34)(H,30,35)/t16-,18-,19-,22-/m0/s1
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n/an/a 1.5n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease

J Med Chem 45: 333-43 (2002)


BindingDB Entry DOI: 10.7270/Q20K27VB
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50321712
PNG
(CHEMBL1172625 | N-allyl-N-(1-(((3S,4R)-1-(cyclopen...)
Show SMILES CNS(=O)(=O)c1ccc(CC(=O)N(CC=C)C2CCN(C[C@H]3CN(C[C@]3(O)c3ccccc3)C(=O)C3CCCC3)CC2)cc1 |r|
Show InChI InChI=1S/C34H46N4O5S/c1-3-19-38(32(39)22-26-13-15-31(16-14-26)44(42,43)35-2)30-17-20-36(21-18-30)23-29-24-37(33(40)27-9-7-8-10-27)25-34(29,41)28-11-5-4-6-12-28/h3-6,11-16,27,29-30,35,41H,1,7-10,17-25H2,2H3/t29-,34-/m0/s1
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n/an/a 1.5n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 expressed in CHO cells assessed as inhibition of RANTES-induced [35S]GTPgamma binding by scintillation proximity assay

Bioorg Med Chem Lett 20: 4012-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.102
BindingDB Entry DOI: 10.7270/Q2H132Z4
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50321699
PNG
(1-allyl-1-(1-(((3S,4R)-1-(cyclopentanecarbonyl)-4-...)
Show SMILES O[C@@]1(CN(C[C@@H]1CN1CCC(CC1)N(CC=C)C(=O)NCc1ccc(F)cc1F)C(=O)C1CCCC1)c1ccccc1 |r|
Show InChI InChI=1S/C33H42F2N4O3/c1-2-16-39(32(41)36-20-25-12-13-28(34)19-30(25)35)29-14-17-37(18-15-29)21-27-22-38(31(40)24-8-6-7-9-24)23-33(27,42)26-10-4-3-5-11-26/h2-5,10-13,19,24,27,29,42H,1,6-9,14-18,20-23H2,(H,36,41)/t27-,33-/m0/s1
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n/an/a 1.60n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 expressed in CHO cells assessed as inhibition of RANTES-induced [35S]GTPgamma binding by scintillation proximity assay

Bioorg Med Chem Lett 20: 4012-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.102
BindingDB Entry DOI: 10.7270/Q2H132Z4
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM4145
PNG
((2S,4S)-N-tert-butyl-4-chloro-1-[(2S,3S)-3-[(5-flu...)
Show SMILES Cc1c(O)cc(F)cc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1C[C@@H](Cl)C[C@H]1C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C27H33ClFN3O5/c1-15-19(12-18(29)13-22(15)33)24(35)30-20(10-16-8-6-5-7-9-16)23(34)26(37)32-14-17(28)11-21(32)25(36)31-27(2,3)4/h5-9,12-13,17,20-21,23,33-34H,10-11,14H2,1-4H3,(H,30,35)(H,31,36)/t17-,20-,21-,23-/m0/s1
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n/an/a 1.70n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease

J Med Chem 45: 333-43 (2002)


BindingDB Entry DOI: 10.7270/Q20K27VB
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50321700
PNG
(1-allyl-1-(1-(((3S,4R)-1-(cyclopentanecarbonyl)-4-...)
Show SMILES O[C@@]1(CN(C[C@@H]1CN1CCC(CC1)N(CC=C)C(=O)NCc1ccc(F)c(F)c1)C(=O)C1CCCC1)c1ccccc1 |r|
Show InChI InChI=1S/C33H42F2N4O3/c1-2-16-39(32(41)36-20-24-12-13-29(34)30(35)19-24)28-14-17-37(18-15-28)21-27-22-38(31(40)25-8-6-7-9-25)23-33(27,42)26-10-4-3-5-11-26/h2-5,10-13,19,25,27-28,42H,1,6-9,14-18,20-23H2,(H,36,41)/t27-,33-/m0/s1
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n/an/a 1.70n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 expressed in CHO cells assessed as inhibition of RANTES-induced [35S]GTPgamma binding by scintillation proximity assay

Bioorg Med Chem Lett 20: 4012-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.102
BindingDB Entry DOI: 10.7270/Q2H132Z4
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50321694
PNG
(1-allyl-1-(1-(((3S,4R)-1-(cyclopentanecarbonyl)-4-...)
Show SMILES O[C@@]1(CN(C[C@@H]1CN1CCC(CC1)N(CC=C)C(=O)NCc1ccc(F)cc1)C(=O)C1CCCC1)c1ccccc1 |r|
Show InChI InChI=1S/C33H43FN4O3/c1-2-18-38(32(40)35-21-25-12-14-29(34)15-13-25)30-16-19-36(20-17-30)22-28-23-37(31(39)26-8-6-7-9-26)24-33(28,41)27-10-4-3-5-11-27/h2-5,10-15,26,28,30,41H,1,6-9,16-24H2,(H,35,40)/t28-,33-/m0/s1
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n/an/a 1.70n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 expressed in CHO cells assessed as inhibition of RANTES-induced [35S]GTPgamma binding by scintillation proximity assay

Bioorg Med Chem Lett 20: 4012-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.102
BindingDB Entry DOI: 10.7270/Q2H132Z4
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM4148
PNG
((2S,4S)-N-tert-butyl-4-chloro-1-[(2S,3S)-2-hydroxy...)
Show SMILES Cc1cc(O)c(C)c(c1)C(=O)N[C@@H](Cc1cccc(c1)C(F)(F)F)[C@H](O)C(=O)N1C[C@@H](Cl)C[C@H]1C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C29H35ClF3N3O5/c1-15-9-20(16(2)23(37)10-15)25(39)34-21(12-17-7-6-8-18(11-17)29(31,32)33)24(38)27(41)36-14-19(30)13-22(36)26(40)35-28(3,4)5/h6-11,19,21-22,24,37-38H,12-14H2,1-5H3,(H,34,39)(H,35,40)/t19-,21-,22-,24-/m0/s1
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n/an/a 1.90n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease

J Med Chem 45: 333-43 (2002)


BindingDB Entry DOI: 10.7270/Q20K27VB
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50321711
PNG
(CHEMBL1172624 | N-allyl-N-(1-(((3S,4R)-1-(cyclopen...)
Show SMILES NS(=O)(=O)c1ccc(CC(=O)N(CC=C)C2CCN(C[C@H]3CN(C[C@]3(O)c3ccccc3)C(=O)C3CCCC3)CC2)cc1 |r|
Show InChI InChI=1S/C33H44N4O5S/c1-2-18-37(31(38)21-25-12-14-30(15-13-25)43(34,41)42)29-16-19-35(20-17-29)22-28-23-36(32(39)26-8-6-7-9-26)24-33(28,40)27-10-4-3-5-11-27/h2-5,10-15,26,28-29,40H,1,6-9,16-24H2,(H2,34,41,42)/t28-,33-/m0/s1
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n/an/a 2.10n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 expressed in CHO cells assessed as inhibition of RANTES-induced [35S]GTPgamma binding by scintillation proximity assay

Bioorg Med Chem Lett 20: 4012-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.102
BindingDB Entry DOI: 10.7270/Q2H132Z4
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM4149
PNG
((2S,4S)-N-tert-butyl-4-chloro-1-[(2S,3S)-3-[(5-flu...)
Show SMILES Cc1c(O)cc(F)cc1C(=O)N[C@@H](Cc1cccc(c1)C(F)(F)F)[C@H](O)C(=O)N1C[C@@H](Cl)C[C@H]1C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C28H32ClF4N3O5/c1-14-19(11-18(30)12-22(14)37)24(39)34-20(9-15-6-5-7-16(8-15)28(31,32)33)23(38)26(41)36-13-17(29)10-21(36)25(40)35-27(2,3)4/h5-8,11-12,17,20-21,23,37-38H,9-10,13H2,1-4H3,(H,34,39)(H,35,40)/t17-,20-,21-,23-/m0/s1
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n/an/a 2.10n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease

J Med Chem 45: 333-43 (2002)


BindingDB Entry DOI: 10.7270/Q20K27VB
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM4153
PNG
((2S,4S)-N-tert-butyl-4-chloro-1-[(2S,3S)-2-hydroxy...)
Show SMILES Cc1cccc(C[C@H](NC(=O)c2ccc(C)c(O)c2C)[C@H](O)C(=O)N2C[C@@H](Cl)C[C@H]2C(=O)NC(C)(C)C)c1 |r|
Show InChI InChI=1S/C29H38ClN3O5/c1-16-8-7-9-19(12-16)13-22(31-26(36)21-11-10-17(2)24(34)18(21)3)25(35)28(38)33-15-20(30)14-23(33)27(37)32-29(4,5)6/h7-12,20,22-23,25,34-35H,13-15H2,1-6H3,(H,31,36)(H,32,37)/t20-,22-,23-,25-/m0/s1
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n/an/a 2.5n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease

J Med Chem 45: 333-43 (2002)


BindingDB Entry DOI: 10.7270/Q20K27VB
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM4146
PNG
((2S,4S)-N-tert-butyl-4-chloro-1-[(2S,3S)-2-hydroxy...)
Show SMILES Cc1ccc(O)c(C)c1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1C[C@@H](Cl)C[C@H]1C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C28H36ClN3O5/c1-16-11-12-22(33)17(2)23(16)26(36)30-20(13-18-9-7-6-8-10-18)24(34)27(37)32-15-19(29)14-21(32)25(35)31-28(3,4)5/h6-12,19-21,24,33-34H,13-15H2,1-5H3,(H,30,36)(H,31,35)/t19-,20-,21-,24-/m0/s1
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n/an/a 2.5n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease

J Med Chem 45: 333-43 (2002)


BindingDB Entry DOI: 10.7270/Q20K27VB
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50321695
PNG
(1-allyl-3-(4-chlorobenzyl)-1-(1-(((3S,4R)-1-(cyclo...)
Show SMILES O[C@@]1(CN(C[C@@H]1CN1CCC(CC1)N(CC=C)C(=O)NCc1ccc(Cl)cc1)C(=O)C1CCCC1)c1ccccc1 |r|
Show InChI InChI=1S/C33H43ClN4O3/c1-2-18-38(32(40)35-21-25-12-14-29(34)15-13-25)30-16-19-36(20-17-30)22-28-23-37(31(39)26-8-6-7-9-26)24-33(28,41)27-10-4-3-5-11-27/h2-5,10-15,26,28,30,41H,1,6-9,16-24H2,(H,35,40)/t28-,33-/m0/s1
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n/an/a 2.70n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 expressed in CHO cells assessed as inhibition of RANTES-induced [35S]GTPgamma binding by scintillation proximity assay

Bioorg Med Chem Lett 20: 4012-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.102
BindingDB Entry DOI: 10.7270/Q2H132Z4
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM4164
PNG
((2S,4S)-N-tert-butyl-4-chloro-1-[(2S,3S)-2-hydroxy...)
Show SMILES Cc1ccc(O)c(C)c1C(=O)N[C@@H](Cc1ccc2ccccc2c1)[C@H](O)C(=O)N1C[C@@H](Cl)C[C@H]1C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C32H38ClN3O5/c1-18-10-13-26(37)19(2)27(18)30(40)34-24(15-20-11-12-21-8-6-7-9-22(21)14-20)28(38)31(41)36-17-23(33)16-25(36)29(39)35-32(3,4)5/h6-14,23-25,28,37-38H,15-17H2,1-5H3,(H,34,40)(H,35,39)/t23-,24-,25-,28-/m0/s1
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n/an/a 2.80n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease

J Med Chem 45: 333-43 (2002)


BindingDB Entry DOI: 10.7270/Q20K27VB
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50321682
PNG
(CHEMBL1172035 | nifeviroc)
Show SMILES O[C@@]1(CN(C[C@@H]1CN1CCC(CC1)N(CC=C)C(=O)OCc1ccc(cc1)[N+]([O-])=O)C(=O)C1CCCC1)c1ccccc1 |r|
Show InChI InChI=1S/C33H42N4O6/c1-2-18-36(32(39)43-23-25-12-14-30(15-13-25)37(41)42)29-16-19-34(20-17-29)21-28-22-35(31(38)26-8-6-7-9-26)24-33(28,40)27-10-4-3-5-11-27/h2-5,10-15,26,28-29,40H,1,6-9,16-24H2/t28-,33-/m0/s1
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n/an/a 2.90n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 expressed in CHO cells assessed as inhibition of RANTES-induced [35S]GTPgamma binding by scintillation proximity assay

Bioorg Med Chem Lett 20: 4012-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.102
BindingDB Entry DOI: 10.7270/Q2H132Z4
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50321682
PNG
(CHEMBL1172035 | nifeviroc)
Show SMILES O[C@@]1(CN(C[C@@H]1CN1CCC(CC1)N(CC=C)C(=O)OCc1ccc(cc1)[N+]([O-])=O)C(=O)C1CCCC1)c1ccccc1 |r|
Show InChI InChI=1S/C33H42N4O6/c1-2-18-36(32(39)43-23-25-12-14-30(15-13-25)37(41)42)29-16-19-34(20-17-29)21-28-22-35(31(38)26-8-6-7-9-26)24-33(28,40)27-10-4-3-5-11-27/h2-5,10-15,26,28-29,40H,1,6-9,16-24H2/t28-,33-/m0/s1
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n/an/a 2.90n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human CCR5 expressed in CHO cells assessed as inhibition of RANTES-stimulated [35S]GTPgammaS binding

Bioorg Med Chem Lett 20: 5334-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.046
BindingDB Entry DOI: 10.7270/Q2J67H49
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50321701
PNG
(4-((3-allyl-3-(1-(((3S,4R)-1-(cyclopentanecarbonyl...)
Show SMILES CNS(=O)(=O)c1ccc(CNC(=O)N(CC=C)C2CCN(C[C@H]3CN(C[C@]3(O)c3ccccc3)C(=O)C3CCCC3)CC2)cc1 |r|
Show InChI InChI=1S/C34H47N5O5S/c1-3-19-39(33(41)36-22-26-13-15-31(16-14-26)45(43,44)35-2)30-17-20-37(21-18-30)23-29-24-38(32(40)27-9-7-8-10-27)25-34(29,42)28-11-5-4-6-12-28/h3-6,11-16,27,29-30,35,42H,1,7-10,17-25H2,2H3,(H,36,41)/t29-,34-/m0/s1
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n/an/a 2.90n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 expressed in CHO cells assessed as inhibition of RANTES-induced [35S]GTPgamma binding by scintillation proximity assay

Bioorg Med Chem Lett 20: 4012-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.102
BindingDB Entry DOI: 10.7270/Q2H132Z4
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50325321
PNG
(CHEMBL1222771 | N-allyl-N-(1-(((3S,4R)-1-(cyclopen...)
Show SMILES CNS(=O)(=O)c1ccc(CC(=O)N(CC=C)C2CCN(C[C@H]3CN(C[C@]3(O)c3cccc(F)c3)C(=O)C3CCCC3)CC2)cc1 |r|
Show InChI InChI=1S/C34H45FN4O5S/c1-3-17-39(32(40)20-25-11-13-31(14-12-25)45(43,44)36-2)30-15-18-37(19-16-30)22-28-23-38(33(41)26-7-4-5-8-26)24-34(28,42)27-9-6-10-29(35)21-27/h3,6,9-14,21,26,28,30,36,42H,1,4-5,7-8,15-20,22-24H2,2H3/t28-,34-/m0/s1
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n/an/a 2.98n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human CCR5 expressed in CHO cells assessed as inhibition of RANTES-stimulated [35S]GTPgammaS binding

Bioorg Med Chem Lett 20: 5334-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.046
BindingDB Entry DOI: 10.7270/Q2J67H49
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50321696
PNG
(1-allyl-1-(1-(((3S,4R)-1-(cyclopentanecarbonyl)-4-...)
Show SMILES O[C@@]1(CN(C[C@@H]1CN1CCC(CC1)N(CC=C)C(=O)NCc1ccc(cc1)[N+]([O-])=O)C(=O)C1CCCC1)c1ccccc1 |r|
Show InChI InChI=1S/C33H43N5O5/c1-2-18-37(32(40)34-21-25-12-14-30(15-13-25)38(42)43)29-16-19-35(20-17-29)22-28-23-36(31(39)26-8-6-7-9-26)24-33(28,41)27-10-4-3-5-11-27/h2-5,10-15,26,28-29,41H,1,6-9,16-24H2,(H,34,40)/t28-,33-/m0/s1
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n/an/a 3.20n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 expressed in CHO cells assessed as inhibition of RANTES-induced [35S]GTPgamma binding by scintillation proximity assay

Bioorg Med Chem Lett 20: 4012-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.102
BindingDB Entry DOI: 10.7270/Q2H132Z4
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM4162
PNG
((2S,4S)-N-tert-butyl-4-chloro-1-[(2S,3S)-2-hydroxy...)
Show SMILES Cc1ccc(C(=O)N[C@@H](Cc2ccc3ccccc3c2)[C@H](O)C(=O)N2C[C@@H](Cl)C[C@H]2C(=O)NC(C)(C)C)c(C)c1O |r|
Show InChI InChI=1S/C32H38ClN3O5/c1-18-10-13-24(19(2)27(18)37)29(39)34-25(15-20-11-12-21-8-6-7-9-22(21)14-20)28(38)31(41)36-17-23(33)16-26(36)30(40)35-32(3,4)5/h6-14,23,25-26,28,37-38H,15-17H2,1-5H3,(H,34,39)(H,35,40)/t23-,25-,26-,28-/m0/s1
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n/an/a 3.20n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease

J Med Chem 45: 333-43 (2002)


BindingDB Entry DOI: 10.7270/Q20K27VB
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50321713
PNG
(CHEMBL1172626 | N-allyl-N-(1-(((3S,4R)-1-(cyclopen...)
Show SMILES CN(C)S(=O)(=O)c1ccc(CC(=O)N(CC=C)C2CCN(C[C@H]3CN(C[C@]3(O)c3ccccc3)C(=O)C3CCCC3)CC2)cc1 |r|
Show InChI InChI=1S/C35H48N4O5S/c1-4-20-39(33(40)23-27-14-16-32(17-15-27)45(43,44)36(2)3)31-18-21-37(22-19-31)24-30-25-38(34(41)28-10-8-9-11-28)26-35(30,42)29-12-6-5-7-13-29/h4-7,12-17,28,30-31,42H,1,8-11,18-26H2,2-3H3/t30-,35-/m0/s1
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n/an/a 3.30n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 expressed in CHO cells assessed as inhibition of RANTES-induced [35S]GTPgamma binding by scintillation proximity assay

Bioorg Med Chem Lett 20: 4012-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.102
BindingDB Entry DOI: 10.7270/Q2H132Z4
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM4155
PNG
((2S,4S)-N-tert-butyl-4-chloro-1-[(2S,3S)-2-hydroxy...)
Show SMILES Cc1cccc(C[C@H](NC(=O)c2c(C)ccc(O)c2C)[C@H](O)C(=O)N2C[C@@H](Cl)C[C@H]2C(=O)NC(C)(C)C)c1 |r|
Show InChI InChI=1S/C29H38ClN3O5/c1-16-8-7-9-19(12-16)13-21(31-27(37)24-17(2)10-11-23(34)18(24)3)25(35)28(38)33-15-20(30)14-22(33)26(36)32-29(4,5)6/h7-12,20-22,25,34-35H,13-15H2,1-6H3,(H,31,37)(H,32,36)/t20-,21-,22-,25-/m0/s1
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n/an/a 3.40n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease

J Med Chem 45: 333-43 (2002)


BindingDB Entry DOI: 10.7270/Q20K27VB
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50321682
PNG
(CHEMBL1172035 | nifeviroc)
Show SMILES O[C@@]1(CN(C[C@@H]1CN1CCC(CC1)N(CC=C)C(=O)OCc1ccc(cc1)[N+]([O-])=O)C(=O)C1CCCC1)c1ccccc1 |r|
Show InChI InChI=1S/C33H42N4O6/c1-2-18-36(32(39)43-23-25-12-14-30(15-13-25)37(41)42)29-16-19-34(20-17-29)21-28-22-35(31(38)26-8-6-7-9-26)24-33(28,40)27-10-4-3-5-11-27/h2-5,10-15,26,28-29,40H,1,6-9,16-24H2/t28-,33-/m0/s1
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n/an/a 3.5n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 expressed in CHO cells assessed as inhibition of RANTES-induced calcium elevation

Bioorg Med Chem Lett 20: 4012-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.102
BindingDB Entry DOI: 10.7270/Q2H132Z4
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM4147
PNG
((2S,4S)-N-tert-butyl-4-chloro-1-[(2S,3S)-2-hydroxy...)
Show SMILES Cc1ccc(C(=O)N[C@@H](Cc2cccc(c2)C(F)(F)F)[C@H](O)C(=O)N2C[C@@H](Cl)C[C@H]2C(=O)NC(C)(C)C)c(C)c1O |r|
Show InChI InChI=1S/C29H35ClF3N3O5/c1-15-9-10-20(16(2)23(15)37)25(39)34-21(12-17-7-6-8-18(11-17)29(31,32)33)24(38)27(41)36-14-19(30)13-22(36)26(40)35-28(3,4)5/h6-11,19,21-22,24,37-38H,12-14H2,1-5H3,(H,34,39)(H,35,40)/t19-,21-,22-,24-/m0/s1
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n/an/a 3.5n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease

J Med Chem 45: 333-43 (2002)


BindingDB Entry DOI: 10.7270/Q20K27VB
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50321703
PNG
(CHEMBL1172157 | N-allyl-N-(1-(((3S,4R)-1-(cyclopen...)
Show SMILES O[C@@]1(CN(C[C@@H]1CN1CCC(CC1)N(CC=C)C(=O)Cc1ccccc1)C(=O)C1CCCC1)c1ccccc1 |r|
Show InChI InChI=1S/C33H43N3O3/c1-2-19-36(31(37)22-26-11-5-3-6-12-26)30-17-20-34(21-18-30)23-29-24-35(32(38)27-13-9-10-14-27)25-33(29,39)28-15-7-4-8-16-28/h2-8,11-12,15-16,27,29-30,39H,1,9-10,13-14,17-25H2/t29-,33-/m0/s1
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n/an/a 3.5n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 expressed in CHO cells assessed as inhibition of RANTES-induced [35S]GTPgamma binding by scintillation proximity assay

Bioorg Med Chem Lett 20: 4012-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.102
BindingDB Entry DOI: 10.7270/Q2H132Z4
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50321707
PNG
(CHEMBL1171030 | N-allyl-2-(4-chlorophenyl)-N-(1-((...)
Show SMILES O[C@@]1(CN(C[C@@H]1CN1CCC(CC1)N(CC=C)C(=O)Cc1ccc(Cl)cc1)C(=O)C1CCCC1)c1ccccc1 |r|
Show InChI InChI=1S/C33H42ClN3O3/c1-2-18-37(31(38)21-25-12-14-29(34)15-13-25)30-16-19-35(20-17-30)22-28-23-36(32(39)26-8-6-7-9-26)24-33(28,40)27-10-4-3-5-11-27/h2-5,10-15,26,28,30,40H,1,6-9,16-24H2/t28-,33-/m0/s1
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n/an/a 3.60n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 expressed in CHO cells assessed as inhibition of RANTES-induced [35S]GTPgamma binding by scintillation proximity assay

Bioorg Med Chem Lett 20: 4012-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.102
BindingDB Entry DOI: 10.7270/Q2H132Z4
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM4157
PNG
((2S,4S)-N-tert-butyl-4-chloro-1-[(2S,3S)-2-hydroxy...)
Show SMILES Cc1ccc(C[C@H](NC(=O)c2c(C)ccc(O)c2C)[C@H](O)C(=O)N2C[C@@H](Cl)C[C@H]2C(=O)NC(C)(C)C)cc1 |r|
Show InChI InChI=1S/C29H38ClN3O5/c1-16-7-10-19(11-8-16)13-21(31-27(37)24-17(2)9-12-23(34)18(24)3)25(35)28(38)33-15-20(30)14-22(33)26(36)32-29(4,5)6/h7-12,20-22,25,34-35H,13-15H2,1-6H3,(H,31,37)(H,32,36)/t20-,21-,22-,25-/m0/s1
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n/an/a 3.60n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease

J Med Chem 45: 333-43 (2002)


BindingDB Entry DOI: 10.7270/Q20K27VB
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM4256
PNG
((2S,4S)-N-tert-butyl-4-chloro-1-[(2S,3S)-3-[(2,6-d...)
Show SMILES Cc1cccc(C)c1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1C[C@@H](Cl)C[C@H]1C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C28H36ClN3O4/c1-17-10-9-11-18(2)23(17)26(35)30-21(14-19-12-7-6-8-13-19)24(33)27(36)32-16-20(29)15-22(32)25(34)31-28(3,4)5/h6-13,20-22,24,33H,14-16H2,1-5H3,(H,30,35)(H,31,34)/t20-,21-,22-,24-/m0/s1
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n/an/a 3.60n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease

J Med Chem 45: 333-43 (2002)


BindingDB Entry DOI: 10.7270/Q20K27VB
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM4152
PNG
((2S,4S)-N-tert-butyl-4-chloro-1-[(2S,3S)-2-hydroxy...)
Show SMILES Cc1ccc(O)c(C)c1C(=O)N[C@@H](Cc1ccc(cc1)C(F)(F)F)[C@H](O)C(=O)N1C[C@@H](Cl)C[C@H]1C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C29H35ClF3N3O5/c1-15-6-11-22(37)16(2)23(15)26(40)34-20(12-17-7-9-18(10-8-17)29(31,32)33)24(38)27(41)36-14-19(30)13-21(36)25(39)35-28(3,4)5/h6-11,19-21,24,37-38H,12-14H2,1-5H3,(H,34,40)(H,35,39)/t19-,20-,21-,24-/m0/s1
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n/an/a 3.90n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease

J Med Chem 45: 333-43 (2002)


BindingDB Entry DOI: 10.7270/Q20K27VB
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50325325
PNG
(4-((3-allyl-3-((1R,3S,5S)-8-(((3S,4R)-1-(cyclopent...)
Show SMILES CNS(=O)(=O)c1ccc(CNC(=O)N(CC=C)[C@@H]2C[C@@H]3CC[C@H](C2)N3C[C@H]2CN(C[C@]2(O)c2cccc(F)c2)C(=O)C2CCCC2)cc1 |r,THB:25:24:17.23.18:21.20|
Show InChI InChI=1S/C36H48FN5O5S/c1-3-17-41(35(44)39-21-25-11-15-33(16-12-25)48(46,47)38-2)32-19-30-13-14-31(20-32)42(30)23-28-22-40(34(43)26-7-4-5-8-26)24-36(28,45)27-9-6-10-29(37)18-27/h3,6,9-12,15-16,18,26,28,30-32,38,45H,1,4-5,7-8,13-14,17,19-24H2,2H3,(H,39,44)/t28-,30-,31+,32+,36+/m1/s1
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n/an/a 3.98n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human CCR5 expressed in CHO cells assessed as inhibition of RANTES-stimulated [35S]GTPgammaS binding

Bioorg Med Chem Lett 20: 5334-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.046
BindingDB Entry DOI: 10.7270/Q2J67H49
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50321710
PNG
(CHEMBL1172623 | N-allyl-N-(1-(((3S,4R)-1-(cyclopen...)
Show SMILES CS(=O)(=O)c1ccc(CC(=O)N(CC=C)C2CCN(C[C@H]3CN(C[C@]3(O)c3ccccc3)C(=O)C3CCCC3)CC2)cc1 |r|
Show InChI InChI=1S/C34H45N3O5S/c1-3-19-37(32(38)22-26-13-15-31(16-14-26)43(2,41)42)30-17-20-35(21-18-30)23-29-24-36(33(39)27-9-7-8-10-27)25-34(29,40)28-11-5-4-6-12-28/h3-6,11-16,27,29-30,40H,1,7-10,17-25H2,2H3/t29-,34-/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 expressed in CHO cells assessed as inhibition of RANTES-induced [35S]GTPgamma binding by scintillation proximity assay

Bioorg Med Chem Lett 20: 4012-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.102
BindingDB Entry DOI: 10.7270/Q2H132Z4
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM4150
PNG
((2S,4S)-N-tert-butyl-4-chloro-1-[(2S,3S)-2-hydroxy...)
Show SMILES Cc1ccc(O)c(C)c1C(=O)N[C@@H](Cc1cccc(c1)C(F)(F)F)[C@H](O)C(=O)N1C[C@@H](Cl)C[C@H]1C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C29H35ClF3N3O5/c1-15-9-10-22(37)16(2)23(15)26(40)34-20(12-17-7-6-8-18(11-17)29(31,32)33)24(38)27(41)36-14-19(30)13-21(36)25(39)35-28(3,4)5/h6-11,19-21,24,37-38H,12-14H2,1-5H3,(H,34,40)(H,35,39)/t19-,20-,21-,24-/m0/s1
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n/an/a 4.60n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease

J Med Chem 45: 333-43 (2002)


BindingDB Entry DOI: 10.7270/Q20K27VB
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50321702
PNG
(4-((3-allyl-3-(1-(((3S,4R)-1-(cyclopentanecarbonyl...)
Show SMILES CN(C)S(=O)(=O)c1ccc(CNC(=O)N(CC=C)C2CCN(C[C@H]3CN(C[C@]3(O)c3ccccc3)C(=O)C3CCCC3)CC2)cc1 |r|
Show InChI InChI=1S/C35H49N5O5S/c1-4-20-40(34(42)36-23-27-14-16-32(17-15-27)46(44,45)37(2)3)31-18-21-38(22-19-31)24-30-25-39(33(41)28-10-8-9-11-28)26-35(30,43)29-12-6-5-7-13-29/h4-7,12-17,28,30-31,43H,1,8-11,18-26H2,2-3H3,(H,36,42)/t30-,35-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
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antibodypedia
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CHEMBL
PC cid
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Article
PubMed
n/an/a 5n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 expressed in CHO cells assessed as inhibition of RANTES-induced [35S]GTPgamma binding by scintillation proximity assay

Bioorg Med Chem Lett 20: 4012-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.102
BindingDB Entry DOI: 10.7270/Q2H132Z4
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50321705
PNG
(CHEMBL1172439 | N-allyl-N-(1-(((3S,4R)-1-(cyclopen...)
Show SMILES O[C@@]1(CN(C[C@@H]1CN1CCC(CC1)N(CC=C)C(=O)Cc1ccc(cc1)[N+]([O-])=O)C(=O)C1CCCC1)c1ccccc1 |r|
Show InChI InChI=1S/C33H42N4O5/c1-2-18-36(31(38)21-25-12-14-30(15-13-25)37(41)42)29-16-19-34(20-17-29)22-28-23-35(32(39)26-8-6-7-9-26)24-33(28,40)27-10-4-3-5-11-27/h2-5,10-15,26,28-29,40H,1,6-9,16-24H2/t28-,33-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

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

Similars
Article
PubMed
n/an/a 5.30n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 expressed in CHO cells assessed as inhibition of RANTES-induced [35S]GTPgamma binding by scintillation proximity assay

Bioorg Med Chem Lett 20: 4012-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.102
BindingDB Entry DOI: 10.7270/Q2H132Z4
More data for this
Ligand-Target Pair
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