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Found 540 hits with Last Name = 'gray' and Initial = 'm'   
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
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50003743
PNG
((-)-[2-(3,4-Dichloro-phenyl)-ethyl]-methyl-(2-pyrr...)
Show SMILES CN(CCc1ccc(Cl)c(Cl)c1)[C@H]1CCCC[C@H]1N1CCCC1
Show InChI InChI=1S/C19H28Cl2N2/c1-22(13-10-15-8-9-16(20)17(21)14-15)18-6-2-3-7-19(18)23-11-4-5-12-23/h8-9,14,18-19H,2-7,10-13H2,1H3/t18-,19+/m0/s1
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 1.30n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Affinity of compound to Sigma opioid receptor labelled with [3H](+)-3-PPP

J Med Chem 33: 3100-10 (1990)


BindingDB Entry DOI: 10.7270/Q2348KZJ
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50003747
PNG
((+)-[2-(3,4-Dichloro-phenyl)-ethyl]-methyl-(2-pyrr...)
Show SMILES CN(CCc1ccc(Cl)c(Cl)c1)[C@@H]1CCCC[C@@H]1N1CCCC1
Show InChI InChI=1S/C19H28Cl2N2/c1-22(13-10-15-8-9-16(20)17(21)14-15)18-6-2-3-7-19(18)23-11-4-5-12-23/h8-9,14,18-19H,2-7,10-13H2,1H3/t18-,19+/m1/s1
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 6n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Affinity of compound to Sigma opioid receptor labelled with [3H](+)-3-PPP

J Med Chem 33: 3100-10 (1990)


BindingDB Entry DOI: 10.7270/Q2348KZJ
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50013955
PNG
(N-Methyl-2-naphthalen-2-yl-N-(2-pyrrolidin-1-yl-cy...)
Show SMILES CN(C1CCCC[C@@H]1N1CCCC1)C(=O)Cc1ccc2ccccc2c1
Show InChI InChI=1S/C23H30N2O/c1-24(21-10-4-5-11-22(21)25-14-6-7-15-25)23(26)17-18-12-13-19-8-2-3-9-20(19)16-18/h2-3,8-9,12-13,16,21-22H,4-7,10-11,14-15,17H2,1H3/t21?,22-/m0/s1
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 8.70n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Affinity of compound to Sigma opioid receptor labelled with [3H](+)-3-PPP

J Med Chem 33: 3100-10 (1990)


BindingDB Entry DOI: 10.7270/Q2348KZJ
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50013968
PNG
(2-(2-Amino-4,5-dichloro-phenyl)-N-methyl-N-(2-pyrr...)
Show SMILES CN(C1CCCC[C@@H]1N1CCCC1)C(=O)Cc1cc(Cl)c(Cl)cc1N
Show InChI InChI=1S/C19H27Cl2N3O/c1-23(17-6-2-3-7-18(17)24-8-4-5-9-24)19(25)11-13-10-14(20)15(21)12-16(13)22/h10,12,17-18H,2-9,11,22H2,1H3/t17?,18-/m0/s1
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 11n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Affinity of compound towards Opioid receptor kappa 1 was determined in presence of [3H]bremazocine radioligand

J Med Chem 33: 3100-10 (1990)


BindingDB Entry DOI: 10.7270/Q2348KZJ
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50013955
PNG
(N-Methyl-2-naphthalen-2-yl-N-(2-pyrrolidin-1-yl-cy...)
Show SMILES CN(C1CCCC[C@@H]1N1CCCC1)C(=O)Cc1ccc2ccccc2c1
Show InChI InChI=1S/C23H30N2O/c1-24(21-10-4-5-11-22(21)25-14-6-7-15-25)23(26)17-18-12-13-19-8-2-3-9-20(19)16-18/h2-3,8-9,12-13,16,21-22H,4-7,10-11,14-15,17H2,1H3/t21?,22-/m0/s1
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 11n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding affinity for sigma opioid receptor using [3H](+)-3-PPP as radioligand

J Med Chem 33: 3100-10 (1990)


BindingDB Entry DOI: 10.7270/Q2348KZJ
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50013966
PNG
((2-Benzo[1,3]dioxol-5-yl-ethyl)-methyl-(2-pyrrolid...)
Show SMILES CN(CCc1ccc2OCOc2c1)C1CCCC[C@H]1N1CCCC1
Show InChI InChI=1S/C20H30N2O2/c1-21(13-10-16-8-9-19-20(14-16)24-15-23-19)17-6-2-3-7-18(17)22-11-4-5-12-22/h8-9,14,17-18H,2-7,10-13,15H2,1H3/t17?,18-/m1/s1
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 31n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Affinity of compound to Sigma opioid receptor labelled with [3H](+)-3-PPP

J Med Chem 33: 3100-10 (1990)


BindingDB Entry DOI: 10.7270/Q2348KZJ
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50013966
PNG
((2-Benzo[1,3]dioxol-5-yl-ethyl)-methyl-(2-pyrrolid...)
Show SMILES CN(CCc1ccc2OCOc2c1)C1CCCC[C@H]1N1CCCC1
Show InChI InChI=1S/C20H30N2O2/c1-21(13-10-16-8-9-19-20(14-16)24-15-23-19)17-6-2-3-7-18(17)22-11-4-5-12-22/h8-9,14,17-18H,2-7,10-13,15H2,1H3/t17?,18-/m1/s1
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 90n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Affinity of compound towards Opioid receptor kappa 1 was determined in presence of [3H]U-69593. radioligand

J Med Chem 33: 3100-10 (1990)


BindingDB Entry DOI: 10.7270/Q2348KZJ
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50013962
PNG
(2-(2H-1,3-benzodioxol-5-yl)-N-methyl-N-[(2R)-2-(py...)
Show SMILES CN(C1CCCC[C@H]1N1CCCC1)C(=O)Cc1ccc2OCOc2c1
Show InChI InChI=1S/C20H28N2O3/c1-21(16-6-2-3-7-17(16)22-10-4-5-11-22)20(23)13-15-8-9-18-19(12-15)25-14-24-18/h8-9,12,16-17H,2-7,10-11,13-14H2,1H3/t16?,17-/m1/s1
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 456n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Affinity of compound to Sigma opioid receptor labelled with [3H](+)-3-PPP

J Med Chem 33: 3100-10 (1990)


BindingDB Entry DOI: 10.7270/Q2348KZJ
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))		BDBM50013968
PNG
(2-(2-Amino-4,5-dichloro-phenyl)-N-methyl-N-(2-pyrr...)
Show SMILES CN(C1CCCC[C@@H]1N1CCCC1)C(=O)Cc1cc(Cl)c(Cl)cc1N
Show InChI InChI=1S/C19H27Cl2N3O/c1-23(17-6-2-3-7-18(17)24-8-4-5-9-24)19(25)11-13-10-14(20)15(21)12-16(13)22/h10,12,17-18H,2-9,11,22H2,1H3/t17?,18-/m0/s1
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 523n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Affinity of compound towards Opioid receptor kappa 1 was determined in presence of [3H]bremazocine radioligand

J Med Chem 33: 3100-10 (1990)


BindingDB Entry DOI: 10.7270/Q2348KZJ
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50013955
PNG
(N-Methyl-2-naphthalen-2-yl-N-(2-pyrrolidin-1-yl-cy...)
Show SMILES CN(C1CCCC[C@@H]1N1CCCC1)C(=O)Cc1ccc2ccccc2c1
Show InChI InChI=1S/C23H30N2O/c1-24(21-10-4-5-11-22(21)25-14-6-7-15-25)23(26)17-18-12-13-19-8-2-3-9-20(19)16-18/h2-3,8-9,12-13,16,21-22H,4-7,10-11,14-15,17H2,1H3/t21?,22-/m0/s1
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 1.37E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Affinity of compound to Sigma opioid receptor labelled with [3H](+)-3-PPP

J Med Chem 33: 3100-10 (1990)


BindingDB Entry DOI: 10.7270/Q2348KZJ
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))		BDBM50013955
PNG
(N-Methyl-2-naphthalen-2-yl-N-(2-pyrrolidin-1-yl-cy...)
Show SMILES CN(C1CCCC[C@@H]1N1CCCC1)C(=O)Cc1ccc2ccccc2c1
Show InChI InChI=1S/C23H30N2O/c1-24(21-10-4-5-11-22(21)25-14-6-7-15-25)23(26)17-18-12-13-19-8-2-3-9-20(19)16-18/h2-3,8-9,12-13,16,21-22H,4-7,10-11,14-15,17H2,1H3/t21?,22-/m0/s1
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 1.44E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Affinity of compound to Sigma opioid receptor labelled with [3H](+)-3-PPP

J Med Chem 33: 3100-10 (1990)


BindingDB Entry DOI: 10.7270/Q2348KZJ
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Rattus norvegicus (rat))		BDBM50013968
PNG
(2-(2-Amino-4,5-dichloro-phenyl)-N-methyl-N-(2-pyrr...)
Show SMILES CN(C1CCCC[C@@H]1N1CCCC1)C(=O)Cc1cc(Cl)c(Cl)cc1N
Show InChI InChI=1S/C19H27Cl2N3O/c1-23(17-6-2-3-7-18(17)24-8-4-5-9-24)19(25)11-13-10-14(20)15(21)12-16(13)22/h10,12,17-18H,2-9,11,22H2,1H3/t17?,18-/m0/s1
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 1.54E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Affinity of compound towards Dopamine receptor D2 was determined in presence of [3H](-)-sulpiride radioligand

J Med Chem 33: 3100-10 (1990)


BindingDB Entry DOI: 10.7270/Q2348KZJ
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))		BDBM50013955
PNG
(N-Methyl-2-naphthalen-2-yl-N-(2-pyrrolidin-1-yl-cy...)
Show SMILES CN(C1CCCC[C@@H]1N1CCCC1)C(=O)Cc1ccc2ccccc2c1
Show InChI InChI=1S/C23H30N2O/c1-24(21-10-4-5-11-22(21)25-14-6-7-15-25)23(26)17-18-12-13-19-8-2-3-9-20(19)16-18/h2-3,8-9,12-13,16,21-22H,4-7,10-11,14-15,17H2,1H3/t21?,22-/m0/s1
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 1.62E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Affinity of compound towards Sigma opioid receptor was determined in presence of [3H](+)-3-PPP radioligand

J Med Chem 33: 3100-10 (1990)


BindingDB Entry DOI: 10.7270/Q2348KZJ
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))		BDBM50013955
PNG
(N-Methyl-2-naphthalen-2-yl-N-(2-pyrrolidin-1-yl-cy...)
Show SMILES CN(C1CCCC[C@@H]1N1CCCC1)C(=O)Cc1ccc2ccccc2c1
Show InChI InChI=1S/C23H30N2O/c1-24(21-10-4-5-11-22(21)25-14-6-7-15-25)23(26)17-18-12-13-19-8-2-3-9-20(19)16-18/h2-3,8-9,12-13,16,21-22H,4-7,10-11,14-15,17H2,1H3/t21?,22-/m0/s1
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 1.67E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Affinity of compound towards Opioid receptor kappa 1 was determined in presence of [3H]U-69593. radioligand

J Med Chem 33: 3100-10 (1990)


BindingDB Entry DOI: 10.7270/Q2348KZJ
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))		BDBM50013955
PNG
(N-Methyl-2-naphthalen-2-yl-N-(2-pyrrolidin-1-yl-cy...)
Show SMILES CN(C1CCCC[C@@H]1N1CCCC1)C(=O)Cc1ccc2ccccc2c1
Show InChI InChI=1S/C23H30N2O/c1-24(21-10-4-5-11-22(21)25-14-6-7-15-25)23(26)17-18-12-13-19-8-2-3-9-20(19)16-18/h2-3,8-9,12-13,16,21-22H,4-7,10-11,14-15,17H2,1H3/t21?,22-/m0/s1
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 2.21E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Affinity of compound towards Opioid receptor kappa 1 was determined in presence of [3H]U-69593 radioligand

J Med Chem 33: 3100-10 (1990)


BindingDB Entry DOI: 10.7270/Q2348KZJ
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))		BDBM50013962
PNG
(2-(2H-1,3-benzodioxol-5-yl)-N-methyl-N-[(2R)-2-(py...)
Show SMILES CN(C1CCCC[C@H]1N1CCCC1)C(=O)Cc1ccc2OCOc2c1
Show InChI InChI=1S/C20H28N2O3/c1-21(16-6-2-3-7-17(16)22-10-4-5-11-22)20(23)13-15-8-9-18-19(12-15)25-14-24-18/h8-9,12,16-17H,2-7,10-11,13-14H2,1H3/t16?,17-/m1/s1
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 3.63E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Affinity of compound towards Opioid receptor kappa 1 was determined in presence of [3H]U-69593. radioligand

J Med Chem 33: 3100-10 (1990)


BindingDB Entry DOI: 10.7270/Q2348KZJ
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))		BDBM50003747
PNG
((+)-[2-(3,4-Dichloro-phenyl)-ethyl]-methyl-(2-pyrr...)
Show SMILES CN(CCc1ccc(Cl)c(Cl)c1)[C@@H]1CCCC[C@@H]1N1CCCC1
Show InChI InChI=1S/C19H28Cl2N2/c1-22(13-10-15-8-9-16(20)17(21)14-15)18-6-2-3-7-19(18)23-11-4-5-12-23/h8-9,14,18-19H,2-7,10-13H2,1H3/t18-,19+/m1/s1
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 3.79E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Affinity of compound towards Opioid receptor kappa 1 was determined in presence of [3H]U-69593. radioligand

J Med Chem 33: 3100-10 (1990)


BindingDB Entry DOI: 10.7270/Q2348KZJ
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))		BDBM50013962
PNG
(2-(2H-1,3-benzodioxol-5-yl)-N-methyl-N-[(2R)-2-(py...)
Show SMILES CN(C1CCCC[C@H]1N1CCCC1)C(=O)Cc1ccc2OCOc2c1
Show InChI InChI=1S/C20H28N2O3/c1-21(16-6-2-3-7-17(16)22-10-4-5-11-22)20(23)13-15-8-9-18-19(12-15)25-14-24-18/h8-9,12,16-17H,2-7,10-11,13-14H2,1H3/t16?,17-/m1/s1
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 6.99E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Affinity of compound towards Opioid receptor kappa 1 labeled with [3H]bremazocine.

J Med Chem 33: 3100-10 (1990)


BindingDB Entry DOI: 10.7270/Q2348KZJ
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50013962
PNG
(2-(2H-1,3-benzodioxol-5-yl)-N-methyl-N-[(2R)-2-(py...)
Show SMILES CN(C1CCCC[C@H]1N1CCCC1)C(=O)Cc1ccc2OCOc2c1
Show InChI InChI=1S/C20H28N2O3/c1-21(16-6-2-3-7-17(16)22-10-4-5-11-22)20(23)13-15-8-9-18-19(12-15)25-14-24-18/h8-9,12,16-17H,2-7,10-11,13-14H2,1H3/t16?,17-/m1/s1
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 7.21E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Affinity of compound towards Opioid receptor kappa 1 labeled with [3H]bremazocine.

J Med Chem 33: 3100-10 (1990)


BindingDB Entry DOI: 10.7270/Q2348KZJ
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Rattus norvegicus (rat))		BDBM50013955
PNG
(N-Methyl-2-naphthalen-2-yl-N-(2-pyrrolidin-1-yl-cy...)
Show SMILES CN(C1CCCC[C@@H]1N1CCCC1)C(=O)Cc1ccc2ccccc2c1
Show InChI InChI=1S/C23H30N2O/c1-24(21-10-4-5-11-22(21)25-14-6-7-15-25)23(26)17-18-12-13-19-8-2-3-9-20(19)16-18/h2-3,8-9,12-13,16,21-22H,4-7,10-11,14-15,17H2,1H3/t21?,22-/m0/s1
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 7.35E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Affinity of compound towards dopamine-D2 receptor was determined in presence of [3H](-)-sulpiride radioligand

J Med Chem 33: 3100-10 (1990)


BindingDB Entry DOI: 10.7270/Q2348KZJ
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM630
PNG
((2R,4S)-2-[(R)-({[4-(dimethylamino)phenyl]methyl}c...)
Show SMILES [H][C@]1(N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@]([H])(SC2(C)C)[C@H](NC(=O)c2ccccc2-c2ccccc2)C(=O)NCc2ccc(cc2)N(C)C)C(C)(C)S1)[C@H](NC(=O)c1ccccc1-c1ccccc1)C(=O)NCc1ccc(cc1)N(C)C |r|
Show InChI InChI=1S/C62H72N10O6S2/c1-61(2)51(69-59(79-61)49(55(75)65-37-39-27-31-43(32-28-39)71(5)6)67-53(73)47-25-17-15-23-45(47)41-19-11-9-12-20-41)57(77)63-35-36-64-58(78)52-62(3,4)80-60(70-52)50(56(76)66-38-40-29-33-44(34-30-40)72(7)8)68-54(74)48-26-18-16-24-46(48)42-21-13-10-14-22-42/h9-34,49-52,59-60,69-70H,35-38H2,1-8H3,(H,63,77)(H,64,78)(H,65,75)(H,66,76)(H,67,73)(H,68,74)/t49-,50-,51+,52+,59-,60-/m1/s1
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n/an/a 0.230n/an/an/an/an/an/a



Glaxo Group Research Ltd.



Assay Description
IC50 values were obtained by assaying the enzyme against the synthetic substrate peptide KQGTVSFNFPQIT, which was tritiated at the proline residue, a...

J Med Chem 36: 3120-8 (1993)


Article DOI: 10.1021/jm00073a011
BindingDB Entry DOI: 10.7270/Q24F1NXP
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM626
PNG
((2R,4S)-2-[(R)-(benzylcarbamoyl)[1-(pyridin-2-yl)a...)
Show SMILES [H][C@]1(N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@]([H])(SC2(C)C)[C@H](NC(=O)Cc2ccccn2)C(=O)NCc2ccccc2)C(C)(C)S1)[C@H](NC(=O)Cc1ccccn1)C(=O)NCc1ccccc1 |r|
Show InChI InChI=1S/C46H56N10O6S2/c1-45(2)37(55-43(63-45)35(39(59)51-27-29-15-7-5-8-16-29)53-33(57)25-31-19-11-13-21-47-31)41(61)49-23-24-50-42(62)38-46(3,4)64-44(56-38)36(40(60)52-28-30-17-9-6-10-18-30)54-34(58)26-32-20-12-14-22-48-32/h5-22,35-38,43-44,55-56H,23-28H2,1-4H3,(H,49,61)(H,50,62)(H,51,59)(H,52,60)(H,53,57)(H,54,58)/t35-,36-,37+,38+,43-,44-/m1/s1
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n/an/a 0.550n/an/an/an/an/an/a



Glaxo Group Research Ltd.



Assay Description
IC50 values were obtained by assaying the enzyme against the synthetic substrate peptide KQGTVSFNFPQIT, which was tritiated at the proline residue, a...

J Med Chem 36: 3120-8 (1993)


Article DOI: 10.1021/jm00073a011
BindingDB Entry DOI: 10.7270/Q24F1NXP
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM591
PNG
((2R,4S)-2-[(R)-(benzylcarbamoyl)(1-phenylacetamido...)
Show SMILES [H][C@]1(N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@]([H])(SC2(C)C)[C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)C(C)(C)S1)[C@H](NC(=O)Cc1ccccc1)C(=O)NCc1ccccc1 |r|
Show InChI InChI=1S/C48H58N8O6S2/c1-47(2)39(55-45(63-47)37(41(59)51-29-33-21-13-7-14-22-33)53-35(57)27-31-17-9-5-10-18-31)43(61)49-25-26-50-44(62)40-48(3,4)64-46(56-40)38(42(60)52-30-34-23-15-8-16-24-34)54-36(58)28-32-19-11-6-12-20-32/h5-24,37-40,45-46,55-56H,25-30H2,1-4H3,(H,49,61)(H,50,62)(H,51,59)(H,52,60)(H,53,57)(H,54,58)/t37-,38-,39+,40+,45-,46-/m1/s1
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n/an/a 0.900n/an/an/an/a6.037



Glaxo Group Research Ltd.



Assay Description
IC50 values were obtained by assaying the enzyme against the synthetic substrate peptide KQGTVSFNFPQIT, which was tritiated at the proline residue, a...

J Med Chem 36: 3120-8 (1993)


Article DOI: 10.1021/jm00073a011
BindingDB Entry DOI: 10.7270/Q24F1NXP
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50003743
PNG
((-)-[2-(3,4-Dichloro-phenyl)-ethyl]-methyl-(2-pyrr...)
Show SMILES CN(CCc1ccc(Cl)c(Cl)c1)[C@H]1CCCC[C@H]1N1CCCC1
Show InChI InChI=1S/C19H28Cl2N2/c1-22(13-10-15-8-9-16(20)17(21)14-15)18-6-2-3-7-19(18)23-11-4-5-12-23/h8-9,14,18-19H,2-7,10-13H2,1H3/t18-,19+/m0/s1
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n/an/a 2n/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Affinity of compound to Sigma opioid receptor labelled with [3H](+)-3-PPP

J Med Chem 33: 3100-10 (1990)


BindingDB Entry DOI: 10.7270/Q2348KZJ
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM613
PNG
((2R,4S)-2-[(R)-(ethylcarbamoyl)(3-phenylpropanamid...)
Show SMILES [H][C@]1(N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@]([H])(SC2(C)C)[C@H](NC(=O)CCc2ccccc2)C(=O)NCC)C(C)(C)S1)[C@H](NC(=O)CCc1ccccc1)C(=O)NCC |r|
Show InChI InChI=1S/C40H58N8O6S2/c1-7-41-33(51)29(45-27(49)21-19-25-15-11-9-12-16-25)37-47-31(39(3,4)55-37)35(53)43-23-24-44-36(54)32-40(5,6)56-38(48-32)30(34(52)42-8-2)46-28(50)22-20-26-17-13-10-14-18-26/h9-18,29-32,37-38,47-48H,7-8,19-24H2,1-6H3,(H,41,51)(H,42,52)(H,43,53)(H,44,54)(H,45,49)(H,46,50)/t29-,30-,31+,32+,37-,38-/m1/s1
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n/an/a 2.40n/an/an/an/a6.037



Glaxo Group Research Ltd.



Assay Description
IC50 values were obtained by assaying the enzyme against the synthetic substrate peptide KQGTVSFNFPQIT, which was tritiated at the proline residue, a...

J Med Chem 36: 3120-8 (1993)


Article DOI: 10.1021/jm00073a011
BindingDB Entry DOI: 10.7270/Q24F1NXP
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM625
PNG
((2R,4S)-2-[(R)-(ethylcarbamoyl)[(2Z)-3-phenylprop-...)
Show SMILES [H][C@]1(N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@]([H])(SC2(C)C)[C@H](NC(=O)\C=C/c2ccccc2)C(=O)NCC)C(C)(C)S1)[C@H](NC(=O)\C=C/c1ccccc1)C(=O)NCC |r|
Show InChI InChI=1S/C40H54N8O6S2/c1-7-41-33(51)29(45-27(49)21-19-25-15-11-9-12-16-25)37-47-31(39(3,4)55-37)35(53)43-23-24-44-36(54)32-40(5,6)56-38(48-32)30(34(52)42-8-2)46-28(50)22-20-26-17-13-10-14-18-26/h9-22,29-32,37-38,47-48H,7-8,23-24H2,1-6H3,(H,41,51)(H,42,52)(H,43,53)(H,44,54)(H,45,49)(H,46,50)/b21-19-,22-20-/t29-,30-,31+,32+,37-,38-/m1/s1
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n/an/a 2.90n/an/an/an/an/an/a



Glaxo Group Research Ltd.



Assay Description
IC50 values were obtained by assaying the enzyme against the synthetic substrate peptide KQGTVSFNFPQIT, which was tritiated at the proline residue, a...

J Med Chem 36: 3120-8 (1993)


Article DOI: 10.1021/jm00073a011
BindingDB Entry DOI: 10.7270/Q24F1NXP
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM589
PNG
((2R,4S)-2-[(R)-carbamoyl(1-phenylacetamido)methyl]...)
Show SMILES [H][C@]1(N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@]([H])(SC2(C)C)[C@H](NC(=O)Cc2ccccc2)C(N)=O)C(C)(C)S1)[C@H](NC(=O)Cc1ccccc1)C(N)=O |r|
Show InChI InChI=1S/C34H46N8O6S2/c1-33(2)25(41-31(49-33)23(27(35)45)39-21(43)17-19-11-7-5-8-12-19)29(47)37-15-16-38-30(48)26-34(3,4)50-32(42-26)24(28(36)46)40-22(44)18-20-13-9-6-10-14-20/h5-14,23-26,31-32,41-42H,15-18H2,1-4H3,(H2,35,45)(H2,36,46)(H,37,47)(H,38,48)(H,39,43)(H,40,44)/t23-,24-,25+,26+,31-,32-/m1/s1
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n/an/a 3n/an/an/an/a6.037



Glaxo Group Research Ltd.



Assay Description
IC50 values were obtained by assaying the enzyme against the synthetic substrate peptide KQGTVSFNFPQIT, which was tritiated at the proline residue, a...

J Med Chem 36: 3120-8 (1993)


Article DOI: 10.1021/jm00073a011
BindingDB Entry DOI: 10.7270/Q24F1NXP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))		BDBM50419265
PNG
(CHEMBL1835069)
Show SMILES Cc1cccc(Nc2nc(N[C@@H]3CC(F)(F)CC[C@@H]3N)ncc2C(N)=O)c1 |r|
Show InChI InChI=1S/C18H22F2N6O/c1-10-3-2-4-11(7-10)24-16-12(15(22)27)9-23-17(26-16)25-14-8-18(19,20)6-5-13(14)21/h2-4,7,9,13-14H,5-6,8,21H2,1H3,(H2,22,27)(H2,23,24,25,26)/t13-,14+/m0/s1
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n/an/a 4n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human full-length recombinant 6His-SYK assessed as phosphorylation of Biotin-AAAEEIYGEI substrate after 60 mins by by TR-FRET assay

Bioorg Med Chem Lett 21: 6188-94 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.082
BindingDB Entry DOI: 10.7270/Q2XD12ZW
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50607759
PNG
(CHEMBL5218813)
Show SMILES CCOc1ccc2[C@@H](C)C(=O)N(C)C=C(c3cn[nH]c3)c2c1 |r,t:13|
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n/an/a 4n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01102
BindingDB Entry DOI: 10.7270/Q2QN6BWR
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 7/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1


(Homo sapiens (Human))		BDBM50438224
PNG
(CHEMBL2407759)
Show SMILES CC(=O)N1CCC(CC1)n1cc(cn1)-c1cnc(N)c2oc(cc12)-c1cccc2nnsc12
Show InChI InChI=1S/C23H21N7O2S/c1-13(31)29-7-5-15(6-8-29)30-12-14(10-26-30)18-11-25-23(24)21-17(18)9-20(32-21)16-3-2-4-19-22(16)33-28-27-19/h2-4,9-12,15H,5-8H2,1H3,(H2,24,25)
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n/an/a 4n/an/an/an/an/an/a



OSI Pharmaceuticals LLC

Curated by ChEMBL


Assay Description
Inhibition of truncated TAK1-TAB1(unknown origin) using MKK7 as substrate by ALPHAScreen assay in presence of ATP

Bioorg Med Chem Lett 23: 4517-22 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.053
BindingDB Entry DOI: 10.7270/Q2ZK5J2K
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM631
PNG
(Penicillin Et(NH)2 Sym dimer | penicillin deriv. ...)
Show SMILES [H][C@]1(N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@]([H])(SC2(C)C)[C@H](NC(=O)c2ccccc2-c2ccccc2)C(=O)NCC(=O)OC(C)(C)C)C(C)(C)S1)[C@H](NC(=O)c1ccccc1-c1ccccc1)C(=O)NCC(=O)OC(C)(C)C |r|
Show InChI InChI=1S/C56H70N8O10S2/c1-53(2,3)73-39(65)31-59-47(69)41(61-45(67)37-27-19-17-25-35(37)33-21-13-11-14-22-33)51-63-43(55(7,8)75-51)49(71)57-29-30-58-50(72)44-56(9,10)76-52(64-44)42(48(70)60-32-40(66)74-54(4,5)6)62-46(68)38-28-20-18-26-36(38)34-23-15-12-16-24-34/h11-28,41-44,51-52,63-64H,29-32H2,1-10H3,(H,57,71)(H,58,72)(H,59,69)(H,60,70)(H,61,67)(H,62,68)/t41-,42-,43+,44+,51-,52-/m1/s1
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n/an/a 4.10n/an/an/an/an/an/a



Glaxo Group Research Ltd.



Assay Description
IC50 values were obtained by assaying the enzyme against the synthetic substrate peptide KQGTVSFNFPQIT, which was tritiated at the proline residue, a...

J Med Chem 36: 3120-8 (1993)


Article DOI: 10.1021/jm00073a011
BindingDB Entry DOI: 10.7270/Q24F1NXP
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM594
PNG
((2R,4S)-N-(2-{[(2R,4S)-5,5-dimethyl-2-[(R)-(1-phen...)
Show SMILES [H][C@]1(N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@]([H])(SC2(C)C)[C@H](NC(=O)Cc2ccccc2)C(=O)NCC(F)(F)F)C(C)(C)S1)[C@H](NC(=O)Cc1ccccc1)C(=O)NCC(F)(F)F |r|
Show InChI InChI=1S/C38H48F6N8O6S2/c1-35(2)27(51-33(59-35)25(29(55)47-19-37(39,40)41)49-23(53)17-21-11-7-5-8-12-21)31(57)45-15-16-46-32(58)28-36(3,4)60-34(52-28)26(30(56)48-20-38(42,43)44)50-24(54)18-22-13-9-6-10-14-22/h5-14,25-28,33-34,51-52H,15-20H2,1-4H3,(H,45,57)(H,46,58)(H,47,55)(H,48,56)(H,49,53)(H,50,54)/t25-,26-,27+,28+,33-,34-/m1/s1
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n/an/a 4.40n/an/an/an/a6.037



Glaxo Group Research Ltd.



Assay Description
IC50 values were obtained by assaying the enzyme against the synthetic substrate peptide KQGTVSFNFPQIT, which was tritiated at the proline residue, a...

J Med Chem 36: 3120-8 (1993)


Article DOI: 10.1021/jm00073a011
BindingDB Entry DOI: 10.7270/Q24F1NXP
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM590
PNG
((2R,4S)-2-[(R)-(ethylcarbamoyl)(1-phenylacetamido)...)
Show SMILES [H][C@]1(N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@]([H])(SC2(C)C)[C@H](NC(=O)Cc2ccccc2)C(=O)NCC)C(C)(C)S1)[C@H](NC(=O)Cc1ccccc1)C(=O)NCC |r|
Show InChI InChI=1S/C38H54N8O6S2/c1-7-39-31(49)27(43-25(47)21-23-15-11-9-12-16-23)35-45-29(37(3,4)53-35)33(51)41-19-20-42-34(52)30-38(5,6)54-36(46-30)28(32(50)40-8-2)44-26(48)22-24-17-13-10-14-18-24/h9-18,27-30,35-36,45-46H,7-8,19-22H2,1-6H3,(H,39,49)(H,40,50)(H,41,51)(H,42,52)(H,43,47)(H,44,48)/t27-,28-,29+,30+,35-,36-/m1/s1
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n/an/a 4.80n/an/an/an/a6.037



Glaxo Group Research Ltd.



Assay Description
IC50 values were obtained by assaying the enzyme against the synthetic substrate peptide KQGTVSFNFPQIT, which was tritiated at the proline residue, a...

J Med Chem 36: 3120-8 (1993)


Article DOI: 10.1021/jm00073a011
BindingDB Entry DOI: 10.7270/Q24F1NXP
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM593
PNG
((2R,4S)-2-[(R)-(dimethylcarbamoyl)(1-phenylacetami...)
Show SMILES [H][C@]1(N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@]([H])(SC2(C)C)[C@H](NC(=O)Cc2ccccc2)C(=O)N(C)C)C(C)(C)S1)[C@H](NC(=O)Cc1ccccc1)C(=O)N(C)C |r|
Show InChI InChI=1S/C38H54N8O6S2/c1-37(2)29(43-33(53-37)27(35(51)45(5)6)41-25(47)21-23-15-11-9-12-16-23)31(49)39-19-20-40-32(50)30-38(3,4)54-34(44-30)28(36(52)46(7)8)42-26(48)22-24-17-13-10-14-18-24/h9-18,27-30,33-34,43-44H,19-22H2,1-8H3,(H,39,49)(H,40,50)(H,41,47)(H,42,48)/t27-,28-,29-,30-,33+,34+/m0/s1
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n/an/a 5.20n/an/an/an/a6.037



Glaxo Group Research Ltd.



Assay Description
IC50 values were obtained by assaying the enzyme against the synthetic substrate peptide KQGTVSFNFPQIT, which was tritiated at the proline residue, a...

J Med Chem 36: 3120-8 (1993)


Article DOI: 10.1021/jm00073a011
BindingDB Entry DOI: 10.7270/Q24F1NXP
More data for this
Ligand-Target Pair
Lysosomal Pro-X carboxypeptidase


(Homo sapiens (Human))		BDBM50344263
PNG
((+)-1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]he...)
Show SMILES C[C@]12N[C@H](Cc3ccccc13)c1ccccc21 |r|
Show InChI InChI=1S/C16H15N/c1-16-13-8-4-2-6-11(13)10-15(17-16)12-7-3-5-9-14(12)16/h2-9,15,17H,10H2,1H3/t15-,16+/m1/s1
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n/an/a 5.30n/an/an/an/an/an/a



G. D. Searle& Co.

Curated by ChEMBL


Assay Description
Inhibition of [3H]1-[1-(2-thienyl) piperidine ([3H]TCP) binding to phencyclidine receptor

J Med Chem 32: 1242-8 (1989)


BindingDB Entry DOI: 10.7270/Q2CR5TXJ
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM620
PNG
(Penicillin Et(NH)2 Sym dimer | [2R-[ 2a(R*),4B]]-...)
Show SMILES [H][C@]1(N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@]([H])(SC2(C)C)[C@H](NC(=O)c2c(C)onc2-c2ccccc2)C(=O)NCC)C(C)(C)S1)[C@H](NC(=O)c1c(C)onc1-c1ccccc1)C(=O)NCC |r|
Show InChI InChI=1S/C44H56N10O8S2/c1-9-45-37(57)31(49-35(55)27-23(3)61-53-29(27)25-17-13-11-14-18-25)41-51-33(43(5,6)63-41)39(59)47-21-22-48-40(60)34-44(7,8)64-42(52-34)32(38(58)46-10-2)50-36(56)28-24(4)62-54-30(28)26-19-15-12-16-20-26/h11-20,31-34,41-42,51-52H,9-10,21-22H2,1-8H3,(H,45,57)(H,46,58)(H,47,59)(H,48,60)(H,49,55)(H,50,56)/t31-,32-,33+,34+,41-,42-/m1/s1
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n/an/a 5.40n/an/an/an/an/an/a



Glaxo Group Research Ltd.



Assay Description
IC50 values were obtained by assaying the enzyme against the synthetic substrate peptide KQGTVSFNFPQIT, which was tritiated at the proline residue, a...

J Med Chem 36: 3120-8 (1993)


Article DOI: 10.1021/jm00073a011
BindingDB Entry DOI: 10.7270/Q24F1NXP
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50607759
PNG
(CHEMBL5218813)
Show SMILES CCOc1ccc2[C@@H](C)C(=O)N(C)C=C(c3cn[nH]c3)c2c1 |r,t:13|
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n/an/a 6.30n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01102
BindingDB Entry DOI: 10.7270/Q2QN6BWR
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))		BDBM50396073
PNG
(CHEMBL1235110)
Show SMILES Cc1cccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)ncc2C(N)=O)c1 |r|
Show InChI InChI=1S/C18H24N6O/c1-11-5-4-6-12(9-11)22-17-13(16(20)25)10-21-18(24-17)23-15-8-3-2-7-14(15)19/h4-6,9-10,14-15H,2-3,7-8,19H2,1H3,(H2,20,25)(H2,21,22,23,24)/t14-,15+/m0/s1
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n/an/a 6.30n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human full-length recombinant 6His-SYK assessed as phosphorylation of Biotin-AAAEEIYGEI substrate after 60 mins by by TR-FRET assay

Bioorg Med Chem Lett 21: 6188-94 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.082
BindingDB Entry DOI: 10.7270/Q2XD12ZW
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM595
PNG
((2R,4S)-N-(2-{[(2R,4S)-5,5-dimethyl-2-[(1R)-2-oxo-...)
Show SMILES [H][C@]1(N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@]([H])(SC2(C)C)[C@H](NC(=O)Cc2ccccc2)C(=O)N2CCCCC2)C(C)(C)S1)[C@H](NC(=O)Cc1ccccc1)C(=O)N1CCCCC1 |r|
Show InChI InChI=1S/C44H62N8O6S2/c1-43(2)35(49-39(59-43)33(41(57)51-23-13-7-14-24-51)47-31(53)27-29-17-9-5-10-18-29)37(55)45-21-22-46-38(56)36-44(3,4)60-40(50-36)34(42(58)52-25-15-8-16-26-52)48-32(54)28-30-19-11-6-12-20-30/h5-6,9-12,17-20,33-36,39-40,49-50H,7-8,13-16,21-28H2,1-4H3,(H,45,55)(H,46,56)(H,47,53)(H,48,54)/t33-,34-,35-,36-,39+,40+/m0/s1
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n/an/a 6.90n/an/an/an/a6.037



Glaxo Group Research Ltd.



Assay Description
IC50 values were obtained by assaying the enzyme against the synthetic substrate peptide KQGTVSFNFPQIT, which was tritiated at the proline residue, a...

J Med Chem 36: 3120-8 (1993)


Article DOI: 10.1021/jm00073a011
BindingDB Entry DOI: 10.7270/Q24F1NXP
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM627
PNG
((2R,4S)-2-[(R)-{[(4-chlorophenyl)methyl]carbamoyl}...)
Show SMILES [H][C@]1(N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@]([H])(SC2(C)C)[C@H](NC(=O)Cc2ccccn2)C(=O)NCc2ccc(Cl)cc2)C(C)(C)S1)[C@H](NC(=O)Cc1ccccn1)C(=O)NCc1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C46H54Cl2N10O6S2/c1-45(2)37(57-43(65-45)35(55-33(59)23-31-9-5-7-19-49-31)39(61)53-25-27-11-15-29(47)16-12-27)41(63)51-21-22-52-42(64)38-46(3,4)66-44(58-38)36(56-34(60)24-32-10-6-8-20-50-32)40(62)54-26-28-13-17-30(48)18-14-28/h5-20,35-38,43-44,57-58H,21-26H2,1-4H3,(H,51,63)(H,52,64)(H,53,61)(H,54,62)(H,55,59)(H,56,60)/t35-,36-,37+,38+,43-,44-/m1/s1
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n/an/a 7.5n/an/an/an/an/an/a



Glaxo Group Research Ltd.



Assay Description
IC50 values were obtained by assaying the enzyme against the synthetic substrate peptide KQGTVSFNFPQIT, which was tritiated at the proline residue, a...

J Med Chem 36: 3120-8 (1993)


Article DOI: 10.1021/jm00073a011
BindingDB Entry DOI: 10.7270/Q24F1NXP
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM629
PNG
((2R,4S)-2-[(R)-(benzylcarbamoyl)[(2-phenylphenyl)f...)
Show SMILES [H][C@]1(N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@]([H])(SC2(C)C)[C@H](NC(=O)c2ccccc2-c2ccccc2)C(=O)NCc2ccccc2)C(C)(C)S1)[C@H](NC(=O)c1ccccc1-c1ccccc1)C(=O)NCc1ccccc1 |r|
Show InChI InChI=1S/C58H62N8O6S2/c1-57(2)47(65-55(73-57)45(51(69)61-35-37-21-9-5-10-22-37)63-49(67)43-31-19-17-29-41(43)39-25-13-7-14-26-39)53(71)59-33-34-60-54(72)48-58(3,4)74-56(66-48)46(52(70)62-36-38-23-11-6-12-24-38)64-50(68)44-32-20-18-30-42(44)40-27-15-8-16-28-40/h5-32,45-48,55-56,65-66H,33-36H2,1-4H3,(H,59,71)(H,60,72)(H,61,69)(H,62,70)(H,63,67)(H,64,68)/t45-,46-,47+,48+,55-,56-/m1/s1
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n/an/a 7.5n/an/an/an/an/an/a



Glaxo Group Research Ltd.



Assay Description
IC50 values were obtained by assaying the enzyme against the synthetic substrate peptide KQGTVSFNFPQIT, which was tritiated at the proline residue, a...

J Med Chem 36: 3120-8 (1993)


Article DOI: 10.1021/jm00073a011
BindingDB Entry DOI: 10.7270/Q24F1NXP
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50607758
PNG
(CHEMBL5219991)
Show SMILES CCOc1ccc2[C@@H](C)C(=O)N(C)C=C(c3cnn(C)c3)c2c1 |r,t:13|
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01102
BindingDB Entry DOI: 10.7270/Q2QN6BWR
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM619
PNG
((2R,4S)-2-[(R)-(ethylcarbamoyl)(3-methylbutanamido...)
Show SMILES [H][C@]1(N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@]([H])(SC2(C)C)[C@H](NC(=O)CC(C)C)C(=O)NCC)C(C)(C)S1)[C@H](NC(=O)CC(C)C)C(=O)NCC |r|
Show InChI InChI=1S/C32H58N8O6S2/c1-11-33-25(43)21(37-19(41)15-17(3)4)29-39-23(31(7,8)47-29)27(45)35-13-14-36-28(46)24-32(9,10)48-30(40-24)22(26(44)34-12-2)38-20(42)16-18(5)6/h17-18,21-24,29-30,39-40H,11-16H2,1-10H3,(H,33,43)(H,34,44)(H,35,45)(H,36,46)(H,37,41)(H,38,42)/t21-,22-,23+,24+,29-,30-/m1/s1
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n/an/a 8.70n/an/an/an/an/an/a



Glaxo Group Research Ltd.



Assay Description
IC50 values were obtained by assaying the enzyme against the synthetic substrate peptide KQGTVSFNFPQIT, which was tritiated at the proline residue, a...

J Med Chem 36: 3120-8 (1993)


Article DOI: 10.1021/jm00073a011
BindingDB Entry DOI: 10.7270/Q24F1NXP
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM621
PNG
((2R,4S)-2-[(R)-(ethylcarbamoyl)[(2-phenylphenyl)fo...)
Show SMILES [H][C@]1(N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@]([H])(SC2(C)C)[C@H](NC(=O)c2ccccc2-c2ccccc2)C(=O)NCC)C(C)(C)S1)[C@H](NC(=O)c1ccccc1-c1ccccc1)C(=O)NCC |r|
Show InChI InChI=1S/C48H58N8O6S2/c1-7-49-41(59)35(53-39(57)33-25-17-15-23-31(33)29-19-11-9-12-20-29)45-55-37(47(3,4)63-45)43(61)51-27-28-52-44(62)38-48(5,6)64-46(56-38)36(42(60)50-8-2)54-40(58)34-26-18-16-24-32(34)30-21-13-10-14-22-30/h9-26,35-38,45-46,55-56H,7-8,27-28H2,1-6H3,(H,49,59)(H,50,60)(H,51,61)(H,52,62)(H,53,57)(H,54,58)/t35-,36-,37+,38+,45-,46-/m1/s1
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n/an/a 9.90n/an/an/an/an/an/a



Glaxo Group Research Ltd.



Assay Description
IC50 values were obtained by assaying the enzyme against the synthetic substrate peptide KQGTVSFNFPQIT, which was tritiated at the proline residue, a...

J Med Chem 36: 3120-8 (1993)


Article DOI: 10.1021/jm00073a011
BindingDB Entry DOI: 10.7270/Q24F1NXP
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50607758
PNG
(CHEMBL5219991)
Show SMILES CCOc1ccc2[C@@H](C)C(=O)N(C)C=C(c3cnn(C)c3)c2c1 |r,t:13|
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01102
BindingDB Entry DOI: 10.7270/Q2QN6BWR
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50607761
PNG
(CHEMBL5221069)
Show SMILES CCOc1ccc2[C@@H](C)C(=O)N(C)C=C(c3c[nH]cn3)c2c1 |r,t:13|
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01102
BindingDB Entry DOI: 10.7270/Q2QN6BWR
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 7


(Homo sapiens (Human))		BDBM50438223
PNG
(CHEMBL2407758)
Show SMILES CC(=O)N1CCC(CC1)n1cc(cn1)-c1cnc(N)c2oc(cc12)-c1cccc2ncsc12
Show InChI InChI=1S/C24H22N6O2S/c1-14(31)29-7-5-16(6-8-29)30-12-15(10-28-30)19-11-26-24(25)22-18(19)9-21(32-22)17-3-2-4-20-23(17)33-13-27-20/h2-4,9-13,16H,5-8H2,1H3,(H2,25,26)
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n/an/a 10n/an/an/an/an/an/a



OSI Pharmaceuticals LLC

Curated by ChEMBL


Assay Description
Inhibition of TAK1 in human HCT116 cells assessed as inhibition of TNF-alpha-stimulated JNK phosphorylation

Bioorg Med Chem Lett 23: 4517-22 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.053
BindingDB Entry DOI: 10.7270/Q2ZK5J2K
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))		BDBM50419258
PNG
(CHEMBL1835070)
Show SMILES Cc1ccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)ncc2C(N)=O)cc1 |r|
Show InChI InChI=1S/C18H24N6O/c1-11-6-8-12(9-7-11)22-17-13(16(20)25)10-21-18(24-17)23-15-5-3-2-4-14(15)19/h6-10,14-15H,2-5,19H2,1H3,(H2,20,25)(H2,21,22,23,24)/t14-,15+/m0/s1
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GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human full-length recombinant 6His-SYK assessed as phosphorylation of Biotin-AAAEEIYGEI substrate after 60 mins by by TR-FRET assay

Bioorg Med Chem Lett 21: 6188-94 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.082
BindingDB Entry DOI: 10.7270/Q2XD12ZW
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50607761
PNG
(CHEMBL5221069)
Show SMILES CCOc1ccc2[C@@H](C)C(=O)N(C)C=C(c3c[nH]cn3)c2c1 |r,t:13|
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01102
BindingDB Entry DOI: 10.7270/Q2QN6BWR
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM601
PNG
((2R,4S)-N-(2-{[(2R,4S)-5,5-dimethyl-2-[(R)-(1-phen...)
Show SMILES [H][C@]1(N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@]([H])(SC2(C)C)[C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccn2)C(C)(C)S1)[C@H](NC(=O)Cc1ccccc1)C(=O)NCc1ccccn1 |r|
Show InChI InChI=1S/C46H56N10O6S2/c1-45(2)37(55-43(63-45)35(39(59)51-27-31-19-11-13-21-47-31)53-33(57)25-29-15-7-5-8-16-29)41(61)49-23-24-50-42(62)38-46(3,4)64-44(56-38)36(40(60)52-28-32-20-12-14-22-48-32)54-34(58)26-30-17-9-6-10-18-30/h5-22,35-38,43-44,55-56H,23-28H2,1-4H3,(H,49,61)(H,50,62)(H,51,59)(H,52,60)(H,53,57)(H,54,58)/t35-,36-,37+,38+,43-,44-/m1/s1
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n/an/a 11n/an/an/an/a6.037



Glaxo Group Research Ltd.



Assay Description
IC50 values were obtained by assaying the enzyme against the synthetic substrate peptide KQGTVSFNFPQIT, which was tritiated at the proline residue, a...

J Med Chem 36: 3120-8 (1993)


Article DOI: 10.1021/jm00073a011
BindingDB Entry DOI: 10.7270/Q24F1NXP
More data for this
Ligand-Target Pair
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