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Compile Data Set for Download or QSAR

Found 360 hits with Last Name = 'wheelan' and Initial = 'p'   
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
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9182
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(OC1CCCCC1)S(=O)(=O)c1ccc2OCCOc2c1 |r|
Show InChI InChI=1S/C31H40N2O10S/c34-26(25(17-21-7-3-1-4-8-21)32-31(35)42-29-20-41-30-24(29)13-14-40-30)19-33(43-22-9-5-2-6-10-22)44(36,37)23-11-12-27-28(18-23)39-16-15-38-27/h1,3-4,7-8,11-12,18,22,24-26,29-30,34H,2,5-6,9-10,13-17,19-20H2,(H,32,35)/t24-,25-,26+,29-,30+/m0/s1
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<0.00500n/a 3n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...


Bioorg Med Chem Lett 15: 3560-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.101
BindingDB Entry DOI: 10.7270/Q2F769SC
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9180
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(OC1CCCCC1)S(=O)(=O)c1ccc(O)cc1 |r|
Show InChI InChI=1S/C29H38N2O9S/c32-21-11-13-23(14-12-21)41(35,36)31(40-22-9-5-2-6-10-22)18-26(33)25(17-20-7-3-1-4-8-20)30-29(34)39-27-19-38-28-24(27)15-16-37-28/h1,3-4,7-8,11-14,22,24-28,32-33H,2,5-6,9-10,15-19H2,(H,30,34)/t24-,25-,26+,27-,28+/m0/s1
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<0.00500n/a 5n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...


Bioorg Med Chem Lett 15: 3560-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.101
BindingDB Entry DOI: 10.7270/Q2F769SC
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9171
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(OC1CCCC1)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C29H38N2O9S/c1-36-21-11-13-23(14-12-21)41(34,35)31(40-22-9-5-6-10-22)18-26(32)25(17-20-7-3-2-4-8-20)30-29(33)39-27-19-38-28-24(27)15-16-37-28/h2-4,7-8,11-14,22,24-28,32H,5-6,9-10,15-19H2,1H3,(H,30,33)/t24-,25-,26+,27-,28+/m0/s1
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<0.00500<-64.5 6n/an/an/an/a6.825



GlaxoSmithKline



Assay Description
The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...


Bioorg Med Chem Lett 15: 3560-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.101
BindingDB Entry DOI: 10.7270/Q2F769SC
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9175
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@]12OCC[C@@]1([H])[C@H](CO2)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(OC1CCCC1)S(=O)(=O)c1ccc2OCOc2c1 |r|
Show InChI InChI=1S/C29H36N2O10S/c32-24(16-31(41-20-8-4-5-9-20)42(34,35)21-10-11-25-26(15-21)39-18-38-25)23(14-19-6-2-1-3-7-19)30-29(33)40-27-17-37-28-22(27)12-13-36-28/h1-3,6-7,10-11,15,20,22-24,27-28,32H,4-5,8-9,12-14,16-18H2,(H,30,33)/t22-,23-,24+,27-,28+/m0/s1
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<0.00500n/a 7n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...


Bioorg Med Chem Lett 15: 3560-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.101
BindingDB Entry DOI: 10.7270/Q2F769SC
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9176
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(OC1CCCC1)S(=O)(=O)c1ccc2OCCOc2c1 |r|
Show InChI InChI=1S/C30H38N2O10S/c33-25(24(16-20-6-2-1-3-7-20)31-30(34)41-28-19-40-29-23(28)12-13-39-29)18-32(42-21-8-4-5-9-21)43(35,36)22-10-11-26-27(17-22)38-15-14-37-26/h1-3,6-7,10-11,17,21,23-25,28-29,33H,4-5,8-9,12-16,18-19H2,(H,31,34)/t23-,24-,25+,28-,29+/m0/s1
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<0.00500n/a 7n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...


Bioorg Med Chem Lett 15: 3560-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.101
BindingDB Entry DOI: 10.7270/Q2F769SC
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9173
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(OC1CCCC1)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C28H37N3O8S/c29-20-10-12-22(13-11-20)40(34,35)31(39-21-8-4-5-9-21)17-25(32)24(16-19-6-2-1-3-7-19)30-28(33)38-26-18-37-27-23(26)14-15-36-27/h1-3,6-7,10-13,21,23-27,32H,4-5,8-9,14-18,29H2,(H,30,33)/t23-,24-,25+,26-,27+/m0/s1
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<0.00500n/a 9n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...


Bioorg Med Chem Lett 15: 3560-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.101
BindingDB Entry DOI: 10.7270/Q2F769SC
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9178
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(OC1CCCCC1)S(=O)(=O)c1cccc(N)c1 |r|
Show InChI InChI=1S/C29H39N3O8S/c30-21-10-7-13-23(17-21)41(35,36)32(40-22-11-5-2-6-12-22)18-26(33)25(16-20-8-3-1-4-9-20)31-29(34)39-27-19-38-28-24(27)14-15-37-28/h1,3-4,7-10,13,17,22,24-28,33H,2,5-6,11-12,14-16,18-19,30H2,(H,31,34)/t24-,25-,26+,27-,28+/m0/s1
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0.00500n/a 11n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...


Bioorg Med Chem Lett 15: 3560-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.101
BindingDB Entry DOI: 10.7270/Q2F769SC
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9174
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@]12OCC[C@@]1([H])[C@H](CO2)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(OC1CCCC1)S(=O)(=O)c1ccc(O)cc1 |r|
Show InChI InChI=1S/C28H36N2O9S/c31-20-10-12-22(13-11-20)40(34,35)30(39-21-8-4-5-9-21)17-25(32)24(16-19-6-2-1-3-7-19)29-28(33)38-26-18-37-27-23(26)14-15-36-27/h1-3,6-7,10-13,21,23-27,31-32H,4-5,8-9,14-18H2,(H,29,33)/t23-,24-,25+,26-,27+/m0/s1
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<0.00500n/a 12n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...


Bioorg Med Chem Lett 15: 3560-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.101
BindingDB Entry DOI: 10.7270/Q2F769SC
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9181
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(OC1CCCCC1)S(=O)(=O)c1ccc2OCOc2c1 |r|
Show InChI InChI=1S/C30H38N2O10S/c33-25(24(15-20-7-3-1-4-8-20)31-30(34)41-28-18-38-29-23(28)13-14-37-29)17-32(42-21-9-5-2-6-10-21)43(35,36)22-11-12-26-27(16-22)40-19-39-26/h1,3-4,7-8,11-12,16,21,23-25,28-29,33H,2,5-6,9-10,13-15,17-19H2,(H,31,34)/t23-,24-,25+,28-,29+/m0/s1
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<0.00500n/a 13n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...


Bioorg Med Chem Lett 15: 3560-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.101
BindingDB Entry DOI: 10.7270/Q2F769SC
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9172
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(OC1CCCC1)S(=O)(=O)c1cccc(N)c1 |r|
Show InChI InChI=1S/C28H37N3O8S/c29-20-9-6-12-22(16-20)40(34,35)31(39-21-10-4-5-11-21)17-25(32)24(15-19-7-2-1-3-8-19)30-28(33)38-26-18-37-27-23(26)13-14-36-27/h1-3,6-9,12,16,21,23-27,32H,4-5,10-11,13-15,17-18,29H2,(H,30,33)/t23-,24-,25+,26-,27+/m0/s1
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<0.00500n/a 17n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...


Bioorg Med Chem Lett 15: 3560-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.101
BindingDB Entry DOI: 10.7270/Q2F769SC
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9177
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(OC1CCCCC1)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C30H40N2O9S/c1-37-22-12-14-24(15-13-22)42(35,36)32(41-23-10-6-3-7-11-23)19-27(33)26(18-21-8-4-2-5-9-21)31-30(34)40-28-20-39-29-25(28)16-17-38-29/h2,4-5,8-9,12-15,23,25-29,33H,3,6-7,10-11,16-20H2,1H3,(H,31,34)/t25-,26-,27+,28-,29+/m0/s1
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<0.00500n/a 20n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...


Bioorg Med Chem Lett 15: 3560-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.101
BindingDB Entry DOI: 10.7270/Q2F769SC
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9170
PNG
((2S)-N-[(2S,3R)-4-[(cyclopentyloxy)(4-methoxybenze...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc2ccccc2n1)C(N)=O)OC1CCCC1 |r|
Show InChI InChI=1S/C35H39N5O8S/c1-47-25-16-18-27(19-17-25)49(45,46)40(48-26-12-6-7-13-26)22-31(41)30(21-23-9-3-2-4-10-23)38-35(44)32(33(36)42)39-34(43)29-20-15-24-11-5-8-14-28(24)37-29/h2-5,8-11,14-20,26,30-32,41H,6-7,12-13,21-22H2,1H3,(H2,36,42)(H,38,44)(H,39,43)/t30-,31+,32-/m0/s1
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<0.00500<-64.5 24n/an/an/an/a6.825



GlaxoSmithKline



Assay Description
The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...


Bioorg Med Chem Lett 15: 3560-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.101
BindingDB Entry DOI: 10.7270/Q2F769SC
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9179
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(OC1CCCCC1)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C29H39N3O8S/c30-21-11-13-23(14-12-21)41(35,36)32(40-22-9-5-2-6-10-22)18-26(33)25(17-20-7-3-1-4-8-20)31-29(34)39-27-19-38-28-24(27)15-16-37-28/h1,3-4,7-8,11-14,22,24-28,33H,2,5-6,9-10,15-19,30H2,(H,31,34)/t24-,25-,26+,27-,28+/m0/s1
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0.0180n/a 8n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...


Bioorg Med Chem Lett 15: 3560-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.101
BindingDB Entry DOI: 10.7270/Q2F769SC
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM577
PNG
((3S)-oxolan-3-yl N-[(2S,3R)-4-[(4-aminobenzene)(2-...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)/t21-,23-,24+/m0/s1
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0.0400 -59.3 150n/an/an/an/a6.825



GlaxoSmithKline



Assay Description
The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...


Bioorg Med Chem Lett 15: 3560-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.101
BindingDB Entry DOI: 10.7270/Q2F769SC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9169
PNG
(N-alkoxysulfonamide analog 9 | N-alkoxysulfonamide...)
Show SMILES COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(OC1CCCC1)S(=O)(=O)c1ccc(OC)cc1)C(C)(C)C |r|
Show InChI InChI=1S/C30H43N3O8S/c1-30(2,3)27(32-29(36)40-5)28(35)31-25(19-21-11-7-6-8-12-21)26(34)20-33(41-23-13-9-10-14-23)42(37,38)24-17-15-22(39-4)16-18-24/h6-8,11-12,15-18,23,25-27,34H,9-10,13-14,19-20H2,1-5H3,(H,31,35)(H,32,36)/t25-,26+,27+/m0/s1
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0.0900 -57.3 203n/an/an/an/a6.825



GlaxoSmithKline



Assay Description
The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...


Bioorg Med Chem Lett 15: 3560-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.101
BindingDB Entry DOI: 10.7270/Q2F769SC
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9168
PNG
((3S)-oxolan-3-yl N-[(2S,3R)-4-[(cyclopentyloxy)(4-...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)OC1CCCC1 |r|
Show InChI InChI=1S/C27H36N2O8S/c1-34-21-11-13-24(14-12-21)38(32,33)29(37-22-9-5-6-10-22)18-26(30)25(17-20-7-3-2-4-8-20)28-27(31)36-23-15-16-35-19-23/h2-4,7-8,11-14,22-23,25-26,30H,5-6,9-10,15-19H2,1H3,(H,28,31)/t23-,25-,26+/m0/s1
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0.190 -55.5 738n/an/an/an/a6.825



GlaxoSmithKline



Assay Description
The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...


Bioorg Med Chem Lett 15: 3560-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.101
BindingDB Entry DOI: 10.7270/Q2F769SC
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9165
PNG
(N-alkoxysulfonamide analog 5 | N-alkoxysulfonamide...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)OC1CCCC1 |r|
Show InChI InChI=1S/C27H38N2O7S/c1-27(2,3)35-26(31)28-24(18-20-10-6-5-7-11-20)25(30)19-29(36-22-12-8-9-13-22)37(32,33)23-16-14-21(34-4)15-17-23/h5-7,10-11,14-17,22,24-25,30H,8-9,12-13,18-19H2,1-4H3,(H,28,31)/t24-,25+/m0/s1
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1.60 -50.2n/an/an/an/an/a6.825



GlaxoSmithKline



Assay Description
The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...


Bioorg Med Chem Lett 15: 3560-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.101
BindingDB Entry DOI: 10.7270/Q2F769SC
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9164
PNG
(N-alkoxysulfonamide analog 4 | N-alkoxysulfonamide...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)OC1CCCCC1 |r|
Show InChI InChI=1S/C28H40N2O7S/c1-28(2,3)36-27(32)29-25(19-21-11-7-5-8-12-21)26(31)20-30(37-23-13-9-6-10-14-23)38(33,34)24-17-15-22(35-4)16-18-24/h5,7-8,11-12,15-18,23,25-26,31H,6,9-10,13-14,19-20H2,1-4H3,(H,29,32)/t25-,26+/m0/s1
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2.80 -48.8n/an/an/an/an/a6.825



GlaxoSmithKline



Assay Description
The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...


Bioorg Med Chem Lett 15: 3560-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.101
BindingDB Entry DOI: 10.7270/Q2F769SC
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9162
PNG
(N-alkoxysulfonamide analog 2 | N-alkoxysulfonamide...)
Show SMILES CCC(CC)ON(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C27H40N2O7S/c1-7-21(8-2)36-29(37(32,33)23-16-14-22(34-6)15-17-23)19-25(30)24(18-20-12-10-9-11-13-20)28-26(31)35-27(3,4)5/h9-17,21,24-25,30H,7-8,18-19H2,1-6H3,(H,28,31)/t24-,25+/m0/s1
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3.20 -48.5n/an/an/an/an/a6.825



GlaxoSmithKline



Assay Description
The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...


Bioorg Med Chem Lett 15: 3560-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.101
BindingDB Entry DOI: 10.7270/Q2F769SC
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9163
PNG
(N-alkoxysulfonamide analog 3 | N-alkoxysulfonamide...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)OCC(C)C |r|
Show InChI InChI=1S/C26H38N2O7S/c1-19(2)18-34-28(36(31,32)22-14-12-21(33-6)13-15-22)17-24(29)23(16-20-10-8-7-9-11-20)27-25(30)35-26(3,4)5/h7-15,19,23-24,29H,16-18H2,1-6H3,(H,27,30)/t23-,24+/m0/s1
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4 -47.9n/an/an/an/an/a6.825



GlaxoSmithKline



Assay Description
The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...


Bioorg Med Chem Lett 15: 3560-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.101
BindingDB Entry DOI: 10.7270/Q2F769SC
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9166
PNG
(N-alkoxysulfonamide analog 6 | N-alkoxysulfonamide...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)OCC1CCCCC1 |r|
Show InChI InChI=1S/C29H42N2O7S/c1-29(2,3)38-28(33)30-26(19-22-11-7-5-8-12-22)27(32)20-31(37-21-23-13-9-6-10-14-23)39(34,35)25-17-15-24(36-4)16-18-25/h5,7-8,11-12,15-18,23,26-27,32H,6,9-10,13-14,19-21H2,1-4H3,(H,30,33)/t26-,27+/m0/s1
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12 -45.2n/an/an/an/an/a6.825



GlaxoSmithKline



Assay Description
The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...


Bioorg Med Chem Lett 15: 3560-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.101
BindingDB Entry DOI: 10.7270/Q2F769SC
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9161
PNG
(N-alkoxysulfonamide analog 1 | N-alkoxysulfonamide...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)OC(C)C |r|
Show InChI InChI=1S/C25H36N2O7S/c1-18(2)34-27(35(30,31)21-14-12-20(32-6)13-15-21)17-23(28)22(16-19-10-8-7-9-11-19)26-24(29)33-25(3,4)5/h7-15,18,22-23,28H,16-17H2,1-6H3,(H,26,29)/t22-,23+/m0/s1
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14 -44.8n/an/an/an/an/a6.825



GlaxoSmithKline



Assay Description
The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...


Bioorg Med Chem Lett 15: 3560-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.101
BindingDB Entry DOI: 10.7270/Q2F769SC
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9167
PNG
(N-alkoxysulfonamide analog 7 | N-alkoxysulfonamide...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Oc1ccccc1 |r|
Show InChI InChI=1S/C28H34N2O7S/c1-28(2,3)36-27(32)29-25(19-21-11-7-5-8-12-21)26(31)20-30(37-23-13-9-6-10-14-23)38(33,34)24-17-15-22(35-4)16-18-24/h5-18,25-26,31H,19-20H2,1-4H3,(H,29,32)/t25-,26+/m0/s1
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22 -43.7n/an/an/an/an/a6.825



GlaxoSmithKline



Assay Description
The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...


Bioorg Med Chem Lett 15: 3560-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.101
BindingDB Entry DOI: 10.7270/Q2F769SC
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))
BDBM50072078
PNG
(CHEMBL3407905)
Show SMILES OC(=O)c1cc(ncn1)-c1ccc(F)c(F)c1
Show InChI InChI=1S/C11H6F2N2O2/c12-7-2-1-6(3-8(7)13)9-4-10(11(16)17)15-5-14-9/h1-5H,(H,16,17)
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Evotec (U.K.) Ltd

Curated by ChEMBL


Assay Description
Inhibition of human KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis


J Med Chem 58: 1159-83 (2015)


Article DOI: 10.1021/jm501350y
BindingDB Entry DOI: 10.7270/Q2445P5N
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))
BDBM50072123
PNG
(CHEMBL3407904)
Show SMILES OC(=O)c1cc(ncn1)-c1cccc(Cl)c1F
Show InChI InChI=1S/C11H6ClFN2O2/c12-7-3-1-2-6(10(7)13)8-4-9(11(16)17)15-5-14-8/h1-5H,(H,16,17)
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Evotec (U.K.) Ltd

Curated by ChEMBL


Assay Description
Inhibition of human KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis


J Med Chem 58: 1159-83 (2015)


Article DOI: 10.1021/jm501350y
BindingDB Entry DOI: 10.7270/Q2445P5N
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))
BDBM50072120
PNG
(CHEMBL3407901)
Show SMILES OC(=O)c1cc(ncn1)-c1cccc(F)c1
Show InChI InChI=1S/C11H7FN2O2/c12-8-3-1-2-7(4-8)9-5-10(11(15)16)14-6-13-9/h1-6H,(H,15,16)
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n/an/a 0.300n/an/an/an/an/an/a



Evotec (U.K.) Ltd

Curated by ChEMBL


Assay Description
Inhibition of human KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis


J Med Chem 58: 1159-83 (2015)


Article DOI: 10.1021/jm501350y
BindingDB Entry DOI: 10.7270/Q2445P5N
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))
BDBM50072122
PNG
(CHEMBL3407903)
Show SMILES OC(=O)c1cc(ncn1)-c1ccc(Cl)c(F)c1
Show InChI InChI=1S/C11H6ClFN2O2/c12-7-2-1-6(3-8(7)13)9-4-10(11(16)17)15-5-14-9/h1-5H,(H,16,17)
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Evotec (U.K.) Ltd

Curated by ChEMBL


Assay Description
Inhibition of human KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis


J Med Chem 58: 1159-83 (2015)


Article DOI: 10.1021/jm501350y
BindingDB Entry DOI: 10.7270/Q2445P5N
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50326057
PNG
(([5-(4-Methyl-1-piperazinyl)-2-({methyl[(8S)-5,6,7...)
Show SMILES CN(Cc1nc2cccc(N3CCN(C)CC3)n2c1CO)[C@H]1CCCc2cccnc12 |r|
Show InChI InChI=1S/C24H32N6O/c1-27-12-14-29(15-13-27)23-10-4-9-22-26-19(21(17-31)30(22)23)16-28(2)20-8-3-6-18-7-5-11-25-24(18)20/h4-5,7,9-11,20,31H,3,6,8,12-17H2,1-2H3/t20-/m0/s1
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GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CXCR4-mediated chemotaxis in SDF1-stimulated human U937 cells treated 15 mins before SDF1 challenge measured after 2 hrs by luminescenc...


Antimicrob Agents Chemother 54: 817-24 (2010)


Article DOI: 10.1128/AAC.01293-09
BindingDB Entry DOI: 10.7270/Q2F47PBF
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50418490
PNG
(CHEMBL1784385)
Show SMILES Cc1nc2ccccc2n1[C@@H]1C[C@@H]2CC[C@H](C1)N2CCC1(CCN(CC1)C(=O)C(C)(C)C)c1ccccc1 |r,THB:18:17:11.10.16:13.14|
Show InChI InChI=1S/C33H44N4O/c1-24-34-29-12-8-9-13-30(29)37(24)28-22-26-14-15-27(23-28)36(26)21-18-33(25-10-6-5-7-11-25)16-19-35(20-17-33)31(38)32(2,3)4/h5-13,26-28H,14-23H2,1-4H3/t26-,27+,28+
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of 125I-MIP-1beta from human CCR5 receptor after 4 hrs by scintillation counting


J Med Chem 54: 3756-67 (2011)


Article DOI: 10.1021/jm200279v
BindingDB Entry DOI: 10.7270/Q26111K7
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50331659
PNG
(CHEMBL1288663 | N-tert-butyl-4-chloro-5-(4-(2-(4-(...)
Show SMILES CC(C)(C)NS(=O)(=O)c1cc(C(=O)N2CCC(CCN3CCC(CC3)N(C(=O)NCc3ccc(cc3)C#N)c3cccc(F)c3)(CC2)c2cccc(F)c2)c(Cl)cc1F
Show InChI InChI=1S/C44H48ClF3N6O4S/c1-43(2,3)51-59(57,58)40-26-37(38(45)27-39(40)48)41(55)53-22-17-44(18-23-53,32-6-4-7-33(46)24-32)16-21-52-19-14-35(15-20-52)54(36-9-5-8-34(47)25-36)42(56)50-29-31-12-10-30(28-49)11-13-31/h4-13,24-27,35,51H,14-23,29H2,1-3H3,(H,50,56)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 in HOS cells assessed as inhibition of HIV-1 Ba-L infection


Bioorg Med Chem Lett 20: 7397-400 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.033
BindingDB Entry DOI: 10.7270/Q27081P6
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))
BDBM50072081
PNG
(CHEMBL3407922)
Show SMILES OC(=O)c1cc(ncn1)-c1ccc(OC2CC2)c(Cl)c1
Show InChI InChI=1S/C14H11ClN2O3/c15-10-5-8(1-4-13(10)20-9-2-3-9)11-6-12(14(18)19)17-7-16-11/h1,4-7,9H,2-3H2,(H,18,19)
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Evotec (U.K.) Ltd

Curated by ChEMBL


Assay Description
Inhibition of human KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis


J Med Chem 58: 1159-83 (2015)


Article DOI: 10.1021/jm501350y
BindingDB Entry DOI: 10.7270/Q2445P5N
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))
BDBM50072082
PNG
(CHEMBL3407865)
Show SMILES OC(=O)c1cc(ncn1)-c1cccc(Cl)c1
Show InChI InChI=1S/C11H7ClN2O2/c12-8-3-1-2-7(4-8)9-5-10(11(15)16)14-6-13-9/h1-6H,(H,15,16)
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Evotec (U.K.) Ltd

Curated by ChEMBL


Assay Description
Inhibition of human KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis


J Med Chem 58: 1159-83 (2015)


Article DOI: 10.1021/jm501350y
BindingDB Entry DOI: 10.7270/Q2445P5N
More data for this
Ligand-Target Pair
HIV-1 B HXB2-LAI-IIIB-BRU


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM50326057
PNG
(([5-(4-Methyl-1-piperazinyl)-2-({methyl[(8S)-5,6,7...)
Show SMILES CN(Cc1nc2cccc(N3CCN(C)CC3)n2c1CO)[C@H]1CCCc2cccnc12 |r|
Show InChI InChI=1S/C24H32N6O/c1-27-12-14-29(15-13-27)23-10-4-9-22-26-19(21(17-31)30(22)23)16-28(2)20-8-3-6-18-7-5-11-25-24(18)20/h4-5,7,9-11,20,31H,3,6,8,12-17H2,1-2H3/t20-/m0/s1
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GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of HIV1 HXB2 gp120-mediated viral infusion into HEK293 cells after 24 hrs by luciferase reporter gene assay


Antimicrob Agents Chemother 54: 817-24 (2010)


Article DOI: 10.1128/AAC.01293-09
BindingDB Entry DOI: 10.7270/Q2F47PBF
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))
BDBM50072077
PNG
(CHEMBL3407866)
Show SMILES OC(=O)c1cc(ncn1)-c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C11H6Cl2N2O2/c12-7-2-1-6(3-8(7)13)9-4-10(11(16)17)15-5-14-9/h1-5H,(H,16,17)
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Evotec (U.K.) Ltd

Curated by ChEMBL


Assay Description
Inhibition of human KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis


J Med Chem 58: 1159-83 (2015)


Article DOI: 10.1021/jm501350y
BindingDB Entry DOI: 10.7270/Q2445P5N
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))
BDBM50072079
PNG
(CHEMBL3407913)
Show SMILES Cc1ccc(cc1Cl)-c1cc(ncn1)C(O)=O
Show InChI InChI=1S/C12H9ClN2O2/c1-7-2-3-8(4-9(7)13)10-5-11(12(16)17)15-6-14-10/h2-6H,1H3,(H,16,17)
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n/an/a 0.700n/an/an/an/an/an/a



Evotec (U.K.) Ltd

Curated by ChEMBL


Assay Description
Inhibition of human KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis


J Med Chem 58: 1159-83 (2015)


Article DOI: 10.1021/jm501350y
BindingDB Entry DOI: 10.7270/Q2445P5N
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50326057
PNG
(([5-(4-Methyl-1-piperazinyl)-2-({methyl[(8S)-5,6,7...)
Show SMILES CN(Cc1nc2cccc(N3CCN(C)CC3)n2c1CO)[C@H]1CCCc2cccnc12 |r|
Show InChI InChI=1S/C24H32N6O/c1-27-12-14-29(15-13-27)23-10-4-9-22-26-19(21(17-31)30(22)23)16-28(2)20-8-3-6-18-7-5-11-25-24(18)20/h4-5,7,9-11,20,31H,3,6,8,12-17H2,1-2H3/t20-/m0/s1
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n/an/a 0.870n/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR4 expressed in HEK293 cells assessed as inhibition of SDF1-induced response treated 30 mins before agonist challenge...


Antimicrob Agents Chemother 54: 817-24 (2010)


Article DOI: 10.1128/AAC.01293-09
BindingDB Entry DOI: 10.7270/Q2F47PBF
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))
BDBM50072121
PNG
(CHEMBL3407902)
Show SMILES OC(=O)c1cc(ncn1)-c1ccc(F)c(Cl)c1
Show InChI InChI=1S/C11H6ClFN2O2/c12-7-3-6(1-2-8(7)13)9-4-10(11(16)17)15-5-14-9/h1-5H,(H,16,17)
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n/an/a 0.900n/an/an/an/an/an/a



Evotec (U.K.) Ltd

Curated by ChEMBL


Assay Description
Inhibition of human KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis


J Med Chem 58: 1159-83 (2015)


Article DOI: 10.1021/jm501350y
BindingDB Entry DOI: 10.7270/Q2445P5N
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50257737
PNG
(CHEMBL444497 | methyl 2-(4-fluorophenyl)-2-(4-(2-(...)
Show SMILES COC(=O)C(N1CCC(CCN2[C@H]3CC[C@@H]2C[C@@H](C3)n2c(C)nc3ccccc23)(CC1)c1ccccc1)c1ccc(F)cc1 |r,THB:19:17:11:13.14|
Show InChI InChI=1S/C37H43FN4O2/c1-26-39-33-10-6-7-11-34(33)42(26)32-24-30-16-17-31(25-32)41(30)23-20-37(28-8-4-3-5-9-28)18-21-40(22-19-37)35(36(43)44-2)27-12-14-29(38)15-13-27/h3-15,30-32,35H,16-25H2,1-2H3/t30-,31+,32+,35?
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n/an/a 0.900n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [125I]MIP-1beta from CCR5 (unknown origin) expressed in CHO cell membrane


Bioorg Med Chem Lett 19: 1610-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.014
BindingDB Entry DOI: 10.7270/Q2VQ32JR
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))
BDBM50072131
PNG
(CHEMBL3407914)
Show SMILES Cc1ccc(cc1F)-c1cc(ncn1)C(O)=O
Show InChI InChI=1S/C12H9FN2O2/c1-7-2-3-8(4-9(7)13)10-5-11(12(16)17)15-6-14-10/h2-6H,1H3,(H,16,17)
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n/an/a 0.900n/an/an/an/an/an/a



Evotec (U.K.) Ltd

Curated by ChEMBL


Assay Description
Inhibition of human KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis


J Med Chem 58: 1159-83 (2015)


Article DOI: 10.1021/jm501350y
BindingDB Entry DOI: 10.7270/Q2445P5N
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50412735
PNG
(CHEMBL454251)
Show SMILES Cc1nc2ccccc2n1C1C[C@H]2CC[C@H](C1)N2CCC1(CCN(CC1)C(=O)C(C)(C)C)c1cccc(Cl)c1 |r,TLB:9:10:17:13.14,THB:18:17:10.11.16:13.14|
Show InChI InChI=1S/C33H43ClN4O/c1-23-35-29-10-5-6-11-30(29)38(23)28-21-26-12-13-27(22-28)37(26)19-16-33(24-8-7-9-25(34)20-24)14-17-36(18-15-33)31(39)32(2,3)4/h5-11,20,26-28H,12-19,21-22H2,1-4H3/t26-,27-/m1/s1
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n/an/a 1n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [125I]MIP-1beta from human CCR5 expressed in CHO cells


J Med Chem 51: 6538-46 (2008)


Article DOI: 10.1021/jm800598a
BindingDB Entry DOI: 10.7270/Q2WS8VG8
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50326057
PNG
(([5-(4-Methyl-1-piperazinyl)-2-({methyl[(8S)-5,6,7...)
Show SMILES CN(Cc1nc2cccc(N3CCN(C)CC3)n2c1CO)[C@H]1CCCc2cccnc12 |r|
Show InChI InChI=1S/C24H32N6O/c1-27-12-14-29(15-13-27)23-10-4-9-22-26-19(21(17-31)30(22)23)16-28(2)20-8-3-6-18-7-5-11-25-24(18)20/h4-5,7,9-11,20,31H,3,6,8,12-17H2,1-2H3/t20-/m0/s1
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n/an/a 1.07n/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR4 expressed in HEK293 cells assessed as inhibition of SDF1-induced response treated before agonist challenge measure...


Antimicrob Agents Chemother 54: 817-24 (2010)


Article DOI: 10.1128/AAC.01293-09
BindingDB Entry DOI: 10.7270/Q2F47PBF
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))
BDBM50072136
PNG
(CHEMBL3407920)
Show SMILES COc1ccc(cc1Cl)-c1cc(ncn1)C(O)=O
Show InChI InChI=1S/C12H9ClN2O3/c1-18-11-3-2-7(4-8(11)13)9-5-10(12(16)17)15-6-14-9/h2-6H,1H3,(H,16,17)
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Evotec (U.K.) Ltd

Curated by ChEMBL


Assay Description
Inhibition of human KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis


J Med Chem 58: 1159-83 (2015)


Article DOI: 10.1021/jm501350y
BindingDB Entry DOI: 10.7270/Q2445P5N
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Mus musculus)
BDBM50072078
PNG
(CHEMBL3407905)
Show SMILES OC(=O)c1cc(ncn1)-c1ccc(F)c(F)c1
Show InChI InChI=1S/C11H6F2N2O2/c12-7-2-1-6(3-8(7)13)9-4-10(11(16)17)15-5-14-9/h1-5H,(H,16,17)
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n/an/a 1.5n/an/an/an/an/an/a



Evotec (U.K.) Ltd

Curated by ChEMBL


Assay Description
Inhibition of mouse KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis


J Med Chem 58: 1159-83 (2015)


Article DOI: 10.1021/jm501350y
BindingDB Entry DOI: 10.7270/Q2445P5N
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))
BDBM50072143
PNG
(CHEMBL3407924)
Show SMILES OC(=O)c1cc(ncn1)-c1ccc2occc2c1
Show InChI InChI=1S/C13H8N2O3/c16-13(17)11-6-10(14-7-15-11)8-1-2-12-9(5-8)3-4-18-12/h1-7H,(H,16,17)
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n/an/a 1.5n/an/an/an/an/an/a



Evotec (U.K.) Ltd

Curated by ChEMBL


Assay Description
Inhibition of human KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis


J Med Chem 58: 1159-83 (2015)


Article DOI: 10.1021/jm501350y
BindingDB Entry DOI: 10.7270/Q2445P5N
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50331659
PNG
(CHEMBL1288663 | N-tert-butyl-4-chloro-5-(4-(2-(4-(...)
Show SMILES CC(C)(C)NS(=O)(=O)c1cc(C(=O)N2CCC(CCN3CCC(CC3)N(C(=O)NCc3ccc(cc3)C#N)c3cccc(F)c3)(CC2)c2cccc(F)c2)c(Cl)cc1F
Show InChI InChI=1S/C44H48ClF3N6O4S/c1-43(2,3)51-59(57,58)40-26-37(38(45)27-39(40)48)41(55)53-22-17-44(18-23-53,32-6-4-7-33(46)24-32)16-21-52-19-14-35(15-20-52)54(36-9-5-8-34(47)25-36)42(56)50-29-31-12-10-30(28-49)11-13-31/h4-13,24-27,35,51H,14-23,29H2,1-3H3,(H,50,56)
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n/an/a 1.70n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 in human peripheral blood lymphocytes cells assessed as inhibition of HIV-1 Ba-L infection


Bioorg Med Chem Lett 20: 7397-400 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.033
BindingDB Entry DOI: 10.7270/Q27081P6
More data for this
Ligand-Target Pair
HIV-1 B HXB2-LAI-IIIB-BRU


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM50326057
PNG
(([5-(4-Methyl-1-piperazinyl)-2-({methyl[(8S)-5,6,7...)
Show SMILES CN(Cc1nc2cccc(N3CCN(C)CC3)n2c1CO)[C@H]1CCCc2cccnc12 |r|
Show InChI InChI=1S/C24H32N6O/c1-27-12-14-29(15-13-27)23-10-4-9-22-26-19(21(17-31)30(22)23)16-28(2)20-8-3-6-18-7-5-11-25-24(18)20/h4-5,7,9-11,20,31H,3,6,8,12-17H2,1-2H3/t20-/m0/s1
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n/an/a 1.71n/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of HIV1 HXB2 gp120-mediated viral infusion into HEK293 cells after 24 hrs by luciferase reporter gene assay in presence of 45 mg/ml human ...


Antimicrob Agents Chemother 54: 817-24 (2010)


Article DOI: 10.1128/AAC.01293-09
BindingDB Entry DOI: 10.7270/Q2F47PBF
More data for this
Ligand-Target Pair
HIV-1 B HXB2-LAI-IIIB-BRU


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM50326057
PNG
(([5-(4-Methyl-1-piperazinyl)-2-({methyl[(8S)-5,6,7...)
Show SMILES CN(Cc1nc2cccc(N3CCN(C)CC3)n2c1CO)[C@H]1CCCc2cccnc12 |r|
Show InChI InChI=1S/C24H32N6O/c1-27-12-14-29(15-13-27)23-10-4-9-22-26-19(21(17-31)30(22)23)16-28(2)20-8-3-6-18-7-5-11-25-24(18)20/h4-5,7,9-11,20,31H,3,6,8,12-17H2,1-2H3/t20-/m0/s1
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n/an/a 1.97n/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of HIV1 HXB2 gp120-mediated viral infusion into HEK293 cells after 24 hrs by luciferase reporter gene assay in presence of alpha-acid glyc...


Antimicrob Agents Chemother 54: 817-24 (2010)


Article DOI: 10.1128/AAC.01293-09
BindingDB Entry DOI: 10.7270/Q2F47PBF
More data for this
Ligand-Target Pair
HIV-1 B HXB2-LAI-IIIB-BRU


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM50326057
PNG
(([5-(4-Methyl-1-piperazinyl)-2-({methyl[(8S)-5,6,7...)
Show SMILES CN(Cc1nc2cccc(N3CCN(C)CC3)n2c1CO)[C@H]1CCCc2cccnc12 |r|
Show InChI InChI=1S/C24H32N6O/c1-27-12-14-29(15-13-27)23-10-4-9-22-26-19(21(17-31)30(22)23)16-28(2)20-8-3-6-18-7-5-11-25-24(18)20/h4-5,7,9-11,20,31H,3,6,8,12-17H2,1-2H3/t20-/m0/s1
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n/an/a 1.99n/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of HIV1 HXB2 gp120-mediated viral infusion into HEK293 cells after 24 hrs by luciferase reporter gene assay in presence of 1 mg/ml alpha-a...


Antimicrob Agents Chemother 54: 817-24 (2010)


Article DOI: 10.1128/AAC.01293-09
BindingDB Entry DOI: 10.7270/Q2F47PBF
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Rattus norvegicus)
BDBM50072078
PNG
(CHEMBL3407905)
Show SMILES OC(=O)c1cc(ncn1)-c1ccc(F)c(F)c1
Show InChI InChI=1S/C11H6F2N2O2/c12-7-2-1-6(3-8(7)13)9-4-10(11(16)17)15-5-14-9/h1-5H,(H,16,17)
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Evotec (U.K.) Ltd

Curated by ChEMBL


Assay Description
Inhibition of rat KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis


J Med Chem 58: 1159-83 (2015)


Article DOI: 10.1021/jm501350y
BindingDB Entry DOI: 10.7270/Q2445P5N
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))
BDBM50072101
PNG
(CHEMBL3407883)
Show SMILES Clc1ccc(cc1Cl)-c1cc(ncn1)-c1nn[nH]n1
Show InChI InChI=1S/C11H6Cl2N6/c12-7-2-1-6(3-8(7)13)9-4-10(15-5-14-9)11-16-18-19-17-11/h1-5H,(H,16,17,18,19)
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Evotec (U.K.) Ltd

Curated by ChEMBL


Assay Description
Inhibition of human KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis


J Med Chem 58: 1159-83 (2015)


Article DOI: 10.1021/jm501350y
BindingDB Entry DOI: 10.7270/Q2445P5N
More data for this
Ligand-Target Pair
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