Compile Data Set for Download or QSAR

Found 11 hits Enz. Inhib. hit(s) with all data for entry = 50046100   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Melanin-concentrating hormone receptor 1 (RAT)	BDBM50241083 (6-(4-chlorophenyl)-3-(3-methoxy-4-(2-(pyrrolidin-1...) Show SMILES COc1cc(ccc1OCCN1CCCC1)-n1cnc2cc(sc2c1=O)-c1ccc(Cl)cc1 Show InChI InChI=1S/C25H24ClN3O3S/c1-31-22-14-19(8-9-21(22)32-13-12-28-10-2-3-11-28)29-16-27-20-15-23(33-24(20)25(29)30)17-4-6-18(26)7-5-17/h4-9,14-16H,2-3,10-13H2,1H3	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	0.340	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research and Development Curated by ChEMBL					Assay Description Antagonist activity at rat MCHR1				Bioorg Med Chem Lett 25: 2793-9 (2015) Article DOI: 10.1016/j.bmcl.2015.05.008 BindingDB Entry DOI: 10.7270/Q29C7053
					More data for this Ligand-Target Pair
Melanin-concentrating hormone receptor 1 (RAT)	BDBM50094880 (CHEMBL3589145) Show SMILES CN[C@H]1CCN(C1)c1ccc(cn1)N1Cc2cn(nc2C1=O)-c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C21H21ClN6O/c1-23-16-8-9-26(13-16)19-7-6-18(10-24-19)27-11-14-12-28(25-20(14)21(27)29)17-4-2-15(22)3-5-17/h2-7,10,12,16,23H,8-9,11,13H2,1H3/t16-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research and Development Curated by ChEMBL					Assay Description Antagonist activity at rat MCHR1				Bioorg Med Chem Lett 25: 2793-9 (2015) Article DOI: 10.1016/j.bmcl.2015.05.008 BindingDB Entry DOI: 10.7270/Q29C7053
					More data for this Ligand-Target Pair
Melanin-concentrating hormone receptor 1 (RAT)	BDBM50094885 (CHEMBL3588863) Show SMILES COc1cc(ccc1OCC(C)(C)OC(=O)CN)N1Cc2cn(nc2C1=O)-c1ccc(Cl)cc1 Show InChI InChI=1S/C24H25ClN4O5/c1-24(2,34-21(30)11-26)14-33-19-9-8-18(10-20(19)32-3)28-12-15-13-29(27-22(15)23(28)31)17-6-4-16(25)5-7-17/h4-10,13H,11-12,14,26H2,1-3H3	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research and Development Curated by ChEMBL					Assay Description Antagonist activity at rat MCHR1 assessed as 2-(4-chlorophenyl)-5-(4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(...				Bioorg Med Chem Lett 25: 2793-9 (2015) Article DOI: 10.1016/j.bmcl.2015.05.008 BindingDB Entry DOI: 10.7270/Q29C7053
					More data for this Ligand-Target Pair
Melanin-concentrating hormone receptor 1 (RAT)	BDBM50094881 (CHEMBL3589155) Show SMILES COc1cc(ccc1OCC(C)(C)OC(=O)CN)-n1cnc2cc(sc2c1=O)-c1ccc(Cl)cc1 Show InChI InChI=1S/C25H24ClN3O5S/c1-25(2,34-22(30)12-27)13-33-19-9-8-17(10-20(19)32-3)29-14-28-18-11-21(35-23(18)24(29)31)15-4-6-16(26)7-5-15/h4-11,14H,12-13,27H2,1-3H3	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	7.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research and Development Curated by ChEMBL					Assay Description Antagonist activity at rat MCHR1 assessed as 6-(4-chlorophenyl)-3-(4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl)thieno[3,2-d]pyrimidin-4(3H)-one				Bioorg Med Chem Lett 25: 2793-9 (2015) Article DOI: 10.1016/j.bmcl.2015.05.008 BindingDB Entry DOI: 10.7270/Q29C7053
					More data for this Ligand-Target Pair
Melanin-concentrating hormone receptor 1 (Homo sapiens (Human))	BDBM50094884 (CHEMBL3589154) Show SMILES COc1cc(ccc1OCC(C)(C)O)-n1cnc2cc(sc2c1=O)-c1ccc(Cl)cc1 Show InChI InChI=1S/C23H21ClN2O4S/c1-23(2,28)12-30-18-9-8-16(10-19(18)29-3)26-13-25-17-11-20(31-21(17)22(26)27)14-4-6-15(24)7-5-14/h4-11,13,28H,12H2,1-3H3	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research and Development Curated by ChEMBL					Assay Description Antagonist activity at human MCHR1 expressed in HEK293 cells assessed as inhibition of MCH-stimulated Ca2+ influx preincubated for 120 mins followed ...				Bioorg Med Chem Lett 25: 2793-9 (2015) Article DOI: 10.1016/j.bmcl.2015.05.008 BindingDB Entry DOI: 10.7270/Q29C7053
					More data for this Ligand-Target Pair
Melanin-concentrating hormone receptor 1 (Homo sapiens (Human))	BDBM50241083 (6-(4-chlorophenyl)-3-(3-methoxy-4-(2-(pyrrolidin-1...) Show SMILES COc1cc(ccc1OCCN1CCCC1)-n1cnc2cc(sc2c1=O)-c1ccc(Cl)cc1 Show InChI InChI=1S/C25H24ClN3O3S/c1-31-22-14-19(8-9-21(22)32-13-12-28-10-2-3-11-28)29-16-27-20-15-23(33-24(20)25(29)30)17-4-6-18(26)7-5-17/h4-9,14-16H,2-3,10-13H2,1H3	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	16	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research and Development Curated by ChEMBL					Assay Description Antagonist activity at human MCHR1 expressed in HEK293 cells assessed as inhibition of MCH-stimulated Ca2+ influx preincubated for 120 mins followed ...				Bioorg Med Chem Lett 25: 2793-9 (2015) Article DOI: 10.1016/j.bmcl.2015.05.008 BindingDB Entry DOI: 10.7270/Q29C7053
					More data for this Ligand-Target Pair
Melanin-concentrating hormone receptor 1 (Homo sapiens (Human))	BDBM50094880 (CHEMBL3589145) Show SMILES CN[C@H]1CCN(C1)c1ccc(cn1)N1Cc2cn(nc2C1=O)-c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C21H21ClN6O/c1-23-16-8-9-26(13-16)19-7-6-18(10-24-19)27-11-14-12-28(25-20(14)21(27)29)17-4-2-15(22)3-5-17/h2-7,10,12,16,23H,8-9,11,13H2,1H3/t16-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	241	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research and Development Curated by ChEMBL					Assay Description Antagonist activity at human MCHR1 expressed in HEK293 cells assessed as inhibition of MCH-stimulated Ca2+ influx preincubated for 120 mins followed ...				Bioorg Med Chem Lett 25: 2793-9 (2015) Article DOI: 10.1016/j.bmcl.2015.05.008 BindingDB Entry DOI: 10.7270/Q29C7053
					More data for this Ligand-Target Pair
Melanin-concentrating hormone receptor 1 (Homo sapiens (Human))	BDBM50094882 (CHEMBL3589135) Show SMILES COc1cc(ccc1OCC(C)(C)O)N1Cc2cn(nc2C1=O)-c1ccc(Cl)cc1 Show InChI InChI=1S/C22H22ClN3O4/c1-22(2,28)13-30-18-9-8-17(10-19(18)29-3)25-11-14-12-26(24-20(14)21(25)27)16-6-4-15(23)5-7-16/h4-10,12,28H,11,13H2,1-3H3	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.17E+3	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research and Development Curated by ChEMBL					Assay Description Antagonist activity at human MCHR1 expressed in HEK293 cells assessed as inhibition of MCH-stimulated Ca2+ influx preincubated for 120 mins followed ...				Bioorg Med Chem Lett 25: 2793-9 (2015) Article DOI: 10.1016/j.bmcl.2015.05.008 BindingDB Entry DOI: 10.7270/Q29C7053
					More data for this Ligand-Target Pair
Melanin-concentrating hormone receptor 1 (Homo sapiens (Human))	BDBM50094883 (CHEMBL3589138) Show SMILES COc1cc(ccc1OCCN1CCCC1)N1Cc2cn(nc2C1=O)-c1ccc(Cl)cc1 Show InChI InChI=1S/C24H25ClN4O3/c1-31-22-14-20(8-9-21(22)32-13-12-27-10-2-3-11-27)28-15-17-16-29(26-23(17)24(28)30)19-6-4-18(25)5-7-19/h4-9,14,16H,2-3,10-13,15H2,1H3	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.06E+3	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research and Development Curated by ChEMBL					Assay Description Antagonist activity at human MCHR1 expressed in HEK293 cells assessed as inhibition of MCH-stimulated Ca2+ influx preincubated for 120 mins followed ...				Bioorg Med Chem Lett 25: 2793-9 (2015) Article DOI: 10.1016/j.bmcl.2015.05.008 BindingDB Entry DOI: 10.7270/Q29C7053
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50094879 (CHEMBL3589153) Show SMILES COc1cc(ccc1N1C[C@H](O)[C@@H](O)C1)N1Cc2cn(nc2C1=O)-c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C22H21ClN4O4/c1-31-20-8-16(6-7-17(20)25-11-18(28)19(29)12-25)26-9-13-10-27(24-21(13)22(26)30)15-4-2-14(23)3-5-15/h2-8,10,18-19,28-29H,9,11-12H2,1H3/t18-,19-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research and Development Curated by ChEMBL					Assay Description Inhibition of human ERG expressed in CHO cells by automated whole-cell patch clamp electrophysiology system				Bioorg Med Chem Lett 25: 2793-9 (2015) Article DOI: 10.1016/j.bmcl.2015.05.008 BindingDB Entry DOI: 10.7270/Q29C7053
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50094878 (CHEMBL3589152) Show SMILES COc1cc(ccc1N1CC[C@@H](O)C1)N1Cc2cn(nc2C1=O)-c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C22H21ClN4O3/c1-30-20-10-17(6-7-19(20)25-9-8-18(28)13-25)26-11-14-12-27(24-21(14)22(26)29)16-4-2-15(23)3-5-16/h2-7,10,12,18,28H,8-9,11,13H2,1H3/t18-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>8.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research and Development Curated by ChEMBL					Assay Description Inhibition of human ERG expressed in CHO cells by automated whole-cell patch clamp electrophysiology system				Bioorg Med Chem Lett 25: 2793-9 (2015) Article DOI: 10.1016/j.bmcl.2015.05.008 BindingDB Entry DOI: 10.7270/Q29C7053
					More data for this Ligand-Target Pair