Compile Data Set for Download or QSAR

Found 180 hits with Last Name = 'rycroft' and Initial = 'w'   

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
GABA-A receptor; alpha-2/beta-3/gamma-2 (Homo sapiens (Human))	BDBM50144858 (3-(5-Methyl-isoxazol-3-yl)-6-(1-methyl-1H-[1,2,3]t...) Show SMILES Cc1cc(no1)-c1nnc2c3ccccc3c(OCc3cn(C)nn3)nn12 Show InChI InChI=1S/C17H14N8O2/c1-10-7-14(22-27-10)16-20-19-15-12-5-3-4-6-13(12)17(21-25(15)16)26-9-11-8-24(2)23-18-11/h3-8H,9H2,1-2H3	PDB KEGG UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	0.580	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Research Laboratories Curated by ChEMBL					Assay Description Displacement of [3H]-Ro- 15-1788 from human gamma-aminobutyric-acid GABA-A receptor alpha2-beta3-gamma2 expressed in L(tk-) cells				J Med Chem 47: 5829-32 (2004) Article DOI: 10.1021/jm040863t BindingDB Entry DOI: 10.7270/Q2CZ36MC
					More data for this Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-3/beta-3/gamma-2 (Homo sapiens (Human))	BDBM50144858 (3-(5-Methyl-isoxazol-3-yl)-6-(1-methyl-1H-[1,2,3]t...) Show SMILES Cc1cc(no1)-c1nnc2c3ccccc3c(OCc3cn(C)nn3)nn12 Show InChI InChI=1S/C17H14N8O2/c1-10-7-14(22-27-10)16-20-19-15-12-5-3-4-6-13(12)17(21-25(15)16)26-9-11-8-24(2)23-18-11/h3-8H,9H2,1-2H3	PDB UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	0.610	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Research Laboratories Curated by ChEMBL					Assay Description Displacement of [3H]-Ro- 15-1788 from human gamma-aminobutyric-acid GABA-A receptor alpha3-beta3-gamma2 expressed in L(tk-) cells				J Med Chem 47: 5829-32 (2004) Article DOI: 10.1021/jm040863t BindingDB Entry DOI: 10.7270/Q2CZ36MC
					More data for this Ligand-Target Pair
GABA-A receptor; alpha-5/beta-3/gamma-2 (Homo sapiens (Human))	BDBM50144858 (3-(5-Methyl-isoxazol-3-yl)-6-(1-methyl-1H-[1,2,3]t...) Show SMILES Cc1cc(no1)-c1nnc2c3ccccc3c(OCc3cn(C)nn3)nn12 Show InChI InChI=1S/C17H14N8O2/c1-10-7-14(22-27-10)16-20-19-15-12-5-3-4-6-13(12)17(21-25(15)16)26-9-11-8-24(2)23-18-11/h3-8H,9H2,1-2H3	PDB KEGG UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	0.660	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Research Laboratories Curated by ChEMBL					Assay Description Displacement of [3H]-Ro- 15-1788 from human gamma-aminobutyric-acid GABA-A receptor alpha5-beta3-gamma2 expressed in L(tk-) cells				J Med Chem 47: 5829-32 (2004) Article DOI: 10.1021/jm040863t BindingDB Entry DOI: 10.7270/Q2CZ36MC
					More data for this Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-3/beta-3/gamma-2 (Homo sapiens (Human))	BDBM50156083 (3-tert-Butyl-7-(5-methyl-isoxazol-3-yl)-2-(2-methy...) Show SMILES Cc1cc(no1)-c1nncc2c(c(OCc3ncnn3C)nn12)C(C)(C)C Show InChI InChI=1S/C17H20N8O2/c1-10-6-11(23-27-10)15-21-19-7-12-14(17(2,3)4)16(22-25(12)15)26-8-13-18-9-20-24(13)5/h6-7,9H,8H2,1-5H3	PDB UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	0.770	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Research Laboratories Curated by ChEMBL					Assay Description Displacement of [3H]-Ro- 15-1788 from human gamma-aminobutyric-acid GABA-A receptor alpha3-beta3-gamma2 expressed in L(tk-) cells				J Med Chem 47: 5829-32 (2004) Article DOI: 10.1021/jm040863t BindingDB Entry DOI: 10.7270/Q2CZ36MC
					More data for this Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2 (Homo sapiens (Human))	BDBM50156083 (3-tert-Butyl-7-(5-methyl-isoxazol-3-yl)-2-(2-methy...) Show SMILES Cc1cc(no1)-c1nncc2c(c(OCc3ncnn3C)nn12)C(C)(C)C Show InChI InChI=1S/C17H20N8O2/c1-10-6-11(23-27-10)15-21-19-7-12-14(17(2,3)4)16(22-25(12)15)26-8-13-18-9-20-24(13)5/h6-7,9H,8H2,1-5H3	GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	0.830	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Research Laboratories Curated by ChEMBL					Assay Description Displacement of [3H]-Ro- 15-1788 from human gamma-aminobutyric-acid GABA-A receptor alpha1-beta3-gamma2 expressed in L(tk-) cells				J Med Chem 47: 5829-32 (2004) Article DOI: 10.1021/jm040863t BindingDB Entry DOI: 10.7270/Q2CZ36MC
					More data for this Ligand-Target Pair
GABA-A receptor; alpha-2/beta-3/gamma-2 (Homo sapiens (Human))	BDBM50156083 (3-tert-Butyl-7-(5-methyl-isoxazol-3-yl)-2-(2-methy...) Show SMILES Cc1cc(no1)-c1nncc2c(c(OCc3ncnn3C)nn12)C(C)(C)C Show InChI InChI=1S/C17H20N8O2/c1-10-6-11(23-27-10)15-21-19-7-12-14(17(2,3)4)16(22-25(12)15)26-8-13-18-9-20-24(13)5/h6-7,9H,8H2,1-5H3	PDB KEGG UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	0.850	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Research Laboratories Curated by ChEMBL					Assay Description Displacement of [3H]-Ro- 15-1788 from human gamma-aminobutyric-acid GABA-A receptor alpha2-beta3-gamma2 expressed in L(tk-) cells				J Med Chem 47: 5829-32 (2004) Article DOI: 10.1021/jm040863t BindingDB Entry DOI: 10.7270/Q2CZ36MC
					More data for this Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2 (Homo sapiens (Human))	BDBM50144858 (3-(5-Methyl-isoxazol-3-yl)-6-(1-methyl-1H-[1,2,3]t...) Show SMILES Cc1cc(no1)-c1nnc2c3ccccc3c(OCc3cn(C)nn3)nn12 Show InChI InChI=1S/C17H14N8O2/c1-10-7-14(22-27-10)16-20-19-15-12-5-3-4-6-13(12)17(21-25(15)16)26-9-11-8-24(2)23-18-11/h3-8H,9H2,1-2H3	GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	0.880	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Research Laboratories Curated by ChEMBL					Assay Description Displacement of [3H]-Ro- 15-1788 from human gamma-aminobutyric-acid GABA-A receptor alpha1-beta3-gamma2 expressed in L(tk-) cells				J Med Chem 47: 5829-32 (2004) Article DOI: 10.1021/jm040863t BindingDB Entry DOI: 10.7270/Q2CZ36MC
					More data for this Ligand-Target Pair
GABA-A receptor; alpha-5/beta-3/gamma-2 (Homo sapiens (Human))	BDBM50156083 (3-tert-Butyl-7-(5-methyl-isoxazol-3-yl)-2-(2-methy...) Show SMILES Cc1cc(no1)-c1nncc2c(c(OCc3ncnn3C)nn12)C(C)(C)C Show InChI InChI=1S/C17H20N8O2/c1-10-6-11(23-27-10)15-21-19-7-12-14(17(2,3)4)16(22-25(12)15)26-8-13-18-9-20-24(13)5/h6-7,9H,8H2,1-5H3	PDB KEGG UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	1.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Research Laboratories Curated by ChEMBL					Assay Description Displacement of [3H]-Ro- 15-1788 from human gamma-aminobutyric-acid GABA-A receptor alpha5-beta3-gamma2 expressed in L(tk-) cells				J Med Chem 47: 5829-32 (2004) Article DOI: 10.1021/jm040863t BindingDB Entry DOI: 10.7270/Q2CZ36MC
					More data for this Ligand-Target Pair
GABA-A receptor; alpha-5/beta-3/gamma-2 (Homo sapiens (Human))	BDBM50065229 (4-Ethyl-6,7-dimethoxy-9H-beta-carboline-3-carboxyl...) Show SMILES CCc1c([nH]cc2nc3cc(OC)c(OC)cc3c12)C(=O)OC Show InChI InChI=1S/C17H18N2O4/c1-5-9-15-10-6-13(21-2)14(22-3)7-11(10)19-12(15)8-18-16(9)17(20)23-4/h6-8,18H,5H2,1-4H3	PDB KEGG UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	2.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Research Laboratories Curated by ChEMBL					Assay Description Displacement of [3H]-Ro- 15-1788 from human gamma-aminobutyric-acid GABA-A receptor alpha5-beta3-gamma2 expressed in L(tk-) cells				J Med Chem 47: 5829-32 (2004) Article DOI: 10.1021/jm040863t BindingDB Entry DOI: 10.7270/Q2CZ36MC
					More data for this Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-3/beta-3/gamma-2 (Homo sapiens (Human))	BDBM50065229 (4-Ethyl-6,7-dimethoxy-9H-beta-carboline-3-carboxyl...) Show SMILES CCc1c([nH]cc2nc3cc(OC)c(OC)cc3c12)C(=O)OC Show InChI InChI=1S/C17H18N2O4/c1-5-9-15-10-6-13(21-2)14(22-3)7-11(10)19-12(15)8-18-16(9)17(20)23-4/h6-8,18H,5H2,1-4H3	PDB UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	7.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Research Laboratories Curated by ChEMBL					Assay Description Displacement of [3H]-Ro- 15-1788 from human gamma-aminobutyric-acid GABA-A receptor alpha3-beta3-gamma2 expressed in L(tk-) cells				J Med Chem 47: 5829-32 (2004) Article DOI: 10.1021/jm040863t BindingDB Entry DOI: 10.7270/Q2CZ36MC
					More data for this Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2 (Homo sapiens (Human))	BDBM50065229 (4-Ethyl-6,7-dimethoxy-9H-beta-carboline-3-carboxyl...) Show SMILES CCc1c([nH]cc2nc3cc(OC)c(OC)cc3c12)C(=O)OC Show InChI InChI=1S/C17H18N2O4/c1-5-9-15-10-6-13(21-2)14(22-3)7-11(10)19-12(15)8-18-16(9)17(20)23-4/h6-8,18H,5H2,1-4H3	GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Research Laboratories Curated by ChEMBL					Assay Description Displacement of [3H]-Ro- 15-1788 from human gamma-aminobutyric-acid GABA-A receptor alpha1-beta3-gamma2 expressed in L(tk-) cells				J Med Chem 47: 5829-32 (2004) Article DOI: 10.1021/jm040863t BindingDB Entry DOI: 10.7270/Q2CZ36MC
					More data for this Ligand-Target Pair
GABA-A receptor; alpha-2/beta-3/gamma-2 (Homo sapiens (Human))	BDBM50065229 (4-Ethyl-6,7-dimethoxy-9H-beta-carboline-3-carboxyl...) Show SMILES CCc1c([nH]cc2nc3cc(OC)c(OC)cc3c12)C(=O)OC Show InChI InChI=1S/C17H18N2O4/c1-5-9-15-10-6-13(21-2)14(22-3)7-11(10)19-12(15)8-18-16(9)17(20)23-4/h6-8,18H,5H2,1-4H3	PDB KEGG UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	13	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Research Laboratories Curated by ChEMBL					Assay Description Displacement of [3H]-Ro- 15-1788 from human gamma-aminobutyric-acid GABA-A receptor alpha2-beta3-gamma2 expressed in L(tk-) cells				J Med Chem 47: 5829-32 (2004) Article DOI: 10.1021/jm040863t BindingDB Entry DOI: 10.7270/Q2CZ36MC
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50114942 (2-(3,5-Bis-trifluoromethyl-phenyl)-N-{4-[4-(4-fluo...) Show SMILES CC(C(=O)N[C@]1(CC[C@@H](CC1)N1CCC(CC1)c1ccc(F)cc1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |wU:5.4,wD:8.11,(9.45,2.17,;10.23,.83,;8.9,.06,;8.89,-1.48,;7.57,.83,;6.24,.05,;7.57,-.72,;7.57,-2.26,;6.21,-3.02,;4.88,-2.26,;4.9,-.7,;6.21,-4.56,;4.9,-5.34,;4.9,-6.88,;6.21,-7.64,;7.54,-6.88,;7.54,-5.34,;6.21,-9.18,;4.88,-9.94,;4.88,-11.48,;6.21,-12.25,;6.21,-13.79,;7.56,-11.48,;7.54,-9.94,;4.9,.82,;3.57,.05,;2.22,.82,;2.2,2.37,;3.55,3.15,;4.9,2.38,;11.56,.06,;12.89,.83,;14.22,.07,;14.22,-1.48,;12.89,-2.25,;11.56,-1.48,;12.88,-3.79,;11.55,-4.56,;14.22,-4.56,;11.39,-3.38,;15.55,.84,;15.94,-.65,;16.88,.07,;15.55,2.38,)| Show InChI InChI=1S/C34H35F7N2O/c1-22(25-19-27(33(36,37)38)21-28(20-25)34(39,40)41)31(44)42-32(26-5-3-2-4-6-26)15-11-30(12-16-32)43-17-13-24(14-18-43)23-7-9-29(35)10-8-23/h2-10,19-22,24,30H,11-18H2,1H3,(H,42,44)/t22?,30-,32-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	43	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Research Laboratories Curated by ChEMBL					Assay Description Compound was evaluated for the displacement of labelled MK-499 from the cloned channel expressed in HEK cells (Ikrchannel)				Bioorg Med Chem Lett 12: 1759-62 (2002) BindingDB Entry DOI: 10.7270/Q2P55MV3
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50114962 (CHEMBL3085130 | N-[4-(4-Benzyl-4-hydroxy-piperidin...) Show SMILES CC(C(=O)NC1(CCC(CC1)N1CCC(O)(Cc2ccccc2)CC1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |(9.01,-.09,;7.68,-.86,;6.34,-.09,;5.01,-.86,;6.34,1.45,;5.01,2.22,;4.02,3.4,;2.5,3.13,;1.98,1.69,;2.97,.51,;4.48,.77,;.46,1.42,;-.53,2.6,;-2.05,2.33,;-2.57,.88,;-3.91,1.65,;-3.56,-.3,;-5.08,-.03,;-6.07,-1.21,;-7.59,-.94,;-8.11,.51,;-7.12,1.69,;-5.61,1.42,;-1.58,-.3,;-.07,-.03,;6,3.4,;5.47,4.85,;6.46,6.03,;7.98,5.76,;8.51,4.31,;7.52,3.13,;7.68,-2.4,;6.34,-3.17,;6.34,-4.71,;7.68,-5.48,;9.01,-4.71,;9.01,-3.17,;10.34,-5.48,;11.68,-6.25,;9.57,-6.81,;11.11,-4.15,;5.01,-5.48,;3.68,-6.25,;5.78,-6.81,;4.24,-4.15,)| Show InChI InChI=1S/C35H38F6N2O2/c1-24(26-20-28(34(36,37)38)22-29(21-26)35(39,40)41)31(44)42-33(27-10-6-3-7-11-27)14-12-30(13-15-33)43-18-16-32(45,17-19-43)23-25-8-4-2-5-9-25/h2-11,20-22,24,30,45H,12-19,23H2,1H3,(H,42,44)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	260	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Research Laboratories Curated by ChEMBL					Assay Description Compound was evaluated for the displacement of labelled MK-499 from the cloned channel expressed in HEK cells (Ikrchannel)				Bioorg Med Chem Lett 12: 1759-62 (2002) BindingDB Entry DOI: 10.7270/Q2P55MV3
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50179771 (3-(3,5-bis-trifluoromethyl-phenyl)-1-[4-(2-oxa-8-a...) Show SMILES FC(F)(F)c1cc(cc(c1)C(F)(F)F)C1CCN(C1=O)[C@]1(CC[C@@H](CC1)N1CCC2(CCOC2)CC1)c1ccccc1 |wU:20.21,wD:23.28,(6.45,-8.51,;5.13,-9.29,;4.34,-7.96,;5.91,-10.61,;3.8,-10.07,;2.46,-9.32,;1.15,-10.11,;1.15,-11.64,;2.49,-12.4,;3.82,-11.62,;2.5,-13.94,;2.49,-15.48,;4.04,-13.94,;.96,-13.95,;-.36,-9.8,;-1,-8.4,;-2.53,-8.57,;-2.84,-10.08,;-1.5,-10.84,;-1.33,-12.37,;-4.16,-10.86,;-2.83,-11.64,;-2.83,-13.18,;-4.16,-13.94,;-5.49,-13.18,;-5.49,-11.64,;-4.16,-15.48,;-5.5,-16.25,;-5.5,-17.78,;-4.18,-18.55,;-5.51,-19.32,;-5.2,-20.82,;-3.67,-20.99,;-3.04,-19.59,;-2.83,-17.79,;-2.83,-16.24,;-5.51,-10.09,;-5.51,-8.54,;-6.85,-7.77,;-8.19,-8.55,;-8.18,-10.1,;-6.84,-10.87,)| Show InChI InChI=1S/C32H36F6N2O2/c33-31(34,35)24-18-22(19-25(20-24)32(36,37)38)27-8-14-40(28(27)41)30(23-4-2-1-3-5-23)9-6-26(7-10-30)39-15-11-29(12-16-39)13-17-42-21-29/h1-5,18-20,26-27H,6-17,21H2/t26-,27?,30-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	327	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Research Laboratories Curated by ChEMBL					Assay Description Displacement of labelled MK-499 from cloned channel hERG expressed in HEK cells				Bioorg Med Chem Lett 16: 1197-201 (2006) Article DOI: 10.1016/j.bmcl.2005.11.111 BindingDB Entry DOI: 10.7270/Q2JM296Z
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50179768 (3-(3,5-bis-trifluoromethyl-phenyl)-3-methyl-1-[4-(...) Show SMILES CC1(CCN(C1=O)[C@]1(CC[C@@H](CC1)N1CCC2(CCOC2)CC1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |wU:7.7,wD:10.14,(21.57,7.05,;20.81,5.71,;20.17,7.11,;18.64,6.94,;18.33,5.43,;19.67,4.67,;19.84,3.14,;17.01,4.65,;18.34,3.87,;18.34,2.33,;17.01,1.57,;15.68,2.33,;15.68,3.87,;17.01,.03,;15.67,-.74,;15.67,-2.27,;16.99,-3.05,;15.66,-3.81,;15.97,-5.32,;17.5,-5.49,;18.13,-4.08,;18.34,-2.28,;18.34,-.74,;15.66,5.42,;15.66,6.97,;14.32,7.75,;12.98,6.96,;12.99,5.41,;14.33,4.64,;22.32,5.4,;23.63,6.19,;24.97,5.43,;24.99,3.89,;23.66,3.11,;22.32,3.87,;23.67,1.57,;23.66,.03,;25.21,1.57,;22.13,1.56,;26.3,6.22,;27.62,7,;25.51,7.56,;27.09,4.9,)| Show InChI InChI=1S/C33H38F6N2O2/c1-29(24-19-25(32(34,35)36)21-26(20-24)33(37,38)39)11-17-41(28(29)42)31(23-5-3-2-4-6-23)9-7-27(8-10-31)40-15-12-30(13-16-40)14-18-43-22-30/h2-6,19-21,27H,7-18,22H2,1H3/t27-,29?,31-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	364	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Research Laboratories Curated by ChEMBL					Assay Description Displacement of labelled MK-499 from cloned channel hERG expressed in HEK cells				Bioorg Med Chem Lett 16: 1197-201 (2006) Article DOI: 10.1016/j.bmcl.2005.11.111 BindingDB Entry DOI: 10.7270/Q2JM296Z
					More data for this Ligand-Target Pair
GABA-A receptor; alpha-5/beta-3/gamma-2 (Homo sapiens (Human))	BDBM50007664 (7-chloro-2-methylamino-5-phenyl-3H-1,4-benzodiazep...) Show SMILES CNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=[N+]([O-])C1 |t:2,19| Show InChI InChI=1S/C16H14ClN3O/c1-18-15-10-20(21)16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15/h2-9H,10H2,1H3,(H,18,19)	PDB KEGG UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	368	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Research Laboratories Curated by ChEMBL					Assay Description Displacement of [3H]-Ro- 15-1788 from human gamma-aminobutyric-acid GABA-A receptor alpha5-beta3-gamma2 expressed in L(tk-) cells				J Med Chem 47: 5829-32 (2004) Article DOI: 10.1021/jm040863t BindingDB Entry DOI: 10.7270/Q2CZ36MC
					More data for this Ligand-Target Pair
GABA-A receptor; alpha-2/beta-3/gamma-2 (Homo sapiens (Human))	BDBM50007664 (7-chloro-2-methylamino-5-phenyl-3H-1,4-benzodiazep...) Show SMILES CNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=[N+]([O-])C1 |t:2,19| Show InChI InChI=1S/C16H14ClN3O/c1-18-15-10-20(21)16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15/h2-9H,10H2,1H3,(H,18,19)	PDB KEGG UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	392	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Research Laboratories Curated by ChEMBL					Assay Description Displacement of [3H]-Ro- 15-1788 from human gamma-aminobutyric-acid GABA-A receptor alpha2-beta3-gamma2 expressed in L(tk-) cells				J Med Chem 47: 5829-32 (2004) Article DOI: 10.1021/jm040863t BindingDB Entry DOI: 10.7270/Q2CZ36MC
					More data for this Ligand-Target Pair
GABA A receptor alpha-4/beta-3/gamma-2 (Homo sapiens (Human))	BDBM50156083 (3-tert-Butyl-7-(5-methyl-isoxazol-3-yl)-2-(2-methy...) Show SMILES Cc1cc(no1)-c1nncc2c(c(OCc3ncnn3C)nn12)C(C)(C)C Show InChI InChI=1S/C17H20N8O2/c1-10-6-11(23-27-10)15-21-19-7-12-14(17(2,3)4)16(22-25(12)15)26-8-13-18-9-20-24(13)5/h6-7,9H,8H2,1-5H3	PDB KEGG UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	395	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Research Laboratories Curated by ChEMBL					Assay Description Binding affinity towards gamma-aminobutyric-acid GABA-A receptor alpha4-beta3-gamma2				J Med Chem 47: 5829-32 (2004) Article DOI: 10.1021/jm040863t BindingDB Entry DOI: 10.7270/Q2CZ36MC
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50114954 (2-(3,5-Bis-trifluoromethyl-phenyl)-N-[4-(2-oxo-1-o...) Show SMILES CC(C(=O)NC1(CCC(CC1)N1CCC(CC1)C1CCC(=O)O1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |(.69,-6.53,;-.59,-5.67,;-.48,-4.14,;-1.76,-3.28,;.9,-3.46,;1.01,-1.93,;1.63,-.52,;.73,.73,;-.8,.57,;-1.43,-.84,;-.52,-2.09,;-1.71,1.81,;-1.08,3.22,;-1.99,4.46,;-3.52,4.3,;-4.14,2.9,;-3.24,1.65,;-4.42,5.55,;-5.96,5.55,;-6.44,7.01,;-5.19,7.92,;-5.19,9.46,;-3.95,7.01,;2.5,-2.3,;3.57,-1.19,;5.07,-1.56,;5.49,-3.04,;4.42,-4.15,;2.93,-3.78,;-1.98,-6.35,;-3.25,-5.49,;-4.64,-6.16,;-4.74,-7.7,;-3.47,-8.56,;-2.08,-7.88,;-3.57,-10.1,;-3.68,-11.63,;-5.11,-9.99,;-2.04,-10.2,;-5.91,-5.3,;-7.19,-4.44,;-5.05,-4.02,;-6.77,-6.58,)| Show InChI InChI=1S/C32H36F6N2O3/c1-20(22-17-24(31(33,34)35)19-25(18-22)32(36,37)38)29(42)39-30(23-5-3-2-4-6-23)13-9-26(10-14-30)40-15-11-21(12-16-40)27-7-8-28(41)43-27/h2-6,17-21,26-27H,7-16H2,1H3,(H,39,42)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Research Laboratories Curated by ChEMBL					Assay Description Compound was evaluated for the displacement of labelled MK-499 from the cloned channel expressed in HEK cells (Ikrchannel)				Bioorg Med Chem Lett 12: 1759-62 (2002) BindingDB Entry DOI: 10.7270/Q2P55MV3
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50114955 (2-(3,5-Bis-trifluoromethyl-phenyl)-N-[4-(4-methyl-...) Show SMILES CC(C(=O)N[C@@]1(CC[C@@H](CC1)N1CCC(C)CC1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |wU:5.4,8.11,wD:5.19,(8.53,-.29,;7.2,-1.06,;5.87,-.29,;4.53,-1.06,;5.87,1.25,;4.53,2.02,;3.54,3.2,;2.03,2.93,;1.5,1.49,;2.49,.31,;4,.57,;-.02,1.22,;-.54,-.23,;-2.06,-.5,;-3.05,.68,;-4.57,.42,;-2.52,2.13,;-1.01,2.4,;5.52,3.2,;7.04,2.93,;8.03,4.11,;7.5,5.56,;5.98,5.83,;4.99,4.65,;7.2,-2.6,;8.53,-3.37,;8.53,-4.91,;7.2,-5.68,;5.87,-4.91,;5.87,-3.37,;4.53,-5.68,;3.2,-6.45,;5.3,-7.01,;3.76,-4.35,;9.87,-5.68,;11.2,-6.45,;10.64,-4.35,;9.1,-7.01,)| Show InChI InChI=1S/C29H34F6N2O/c1-19-10-14-37(15-11-19)25-8-12-27(13-9-25,22-6-4-3-5-7-22)36-26(38)20(2)21-16-23(28(30,31)32)18-24(17-21)29(33,34)35/h3-7,16-20,25H,8-15H2,1-2H3,(H,36,38)/t20?,25-,27+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	460	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Research Laboratories Curated by ChEMBL					Assay Description Compound was evaluated for the displacement of labelled MK-499 from the cloned channel expressed in HEK cells (Ikrchannel)				Bioorg Med Chem Lett 12: 1759-62 (2002) BindingDB Entry DOI: 10.7270/Q2P55MV3
					More data for this Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-3/beta-3/gamma-2 (Homo sapiens (Human))	BDBM50007664 (7-chloro-2-methylamino-5-phenyl-3H-1,4-benzodiazep...) Show SMILES CNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=[N+]([O-])C1 |t:2,19| Show InChI InChI=1S/C16H14ClN3O/c1-18-15-10-20(21)16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15/h2-9H,10H2,1H3,(H,18,19)	PDB UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	471	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Research Laboratories Curated by ChEMBL					Assay Description Displacement of [3H]-Ro- 15-1788 from human gamma-aminobutyric-acid GABA-A receptor alpha3-beta3-gamma2 expressed in L(tk-) cells				J Med Chem 47: 5829-32 (2004) Article DOI: 10.1021/jm040863t BindingDB Entry DOI: 10.7270/Q2CZ36MC
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50114959 (2-(3,5-Bis-trifluoromethyl-phenyl)-N-[4-(1-oxo-2-o...) Show SMILES CC(C(=O)NC1(CCC(CC1)N1CCC(CC1)C1CCOC1=O)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |(2.74,-.08,;1.53,-1.03,;.1,-.45,;-1.12,-1.4,;-.12,1.07,;-1.54,1.65,;-2.69,2.68,;-4.15,2.21,;-4.47,.7,;-3.33,-.33,;-1.86,.14,;-5.94,.22,;-6.26,-1.28,;-7.72,-1.76,;-8.87,-.73,;-8.55,.78,;-7.08,1.25,;-10.33,-1.2,;-10.81,-2.67,;-12.35,-2.67,;-12.82,-1.2,;-11.58,-.3,;-11.58,1.24,;-.73,2.96,;-1.45,4.32,;-.64,5.62,;.9,5.57,;1.63,4.21,;.81,2.9,;1.74,-2.55,;.53,-3.5,;.74,-5.03,;2.17,-5.6,;3.38,-4.66,;3.17,-3.13,;4.81,-5.23,;6.24,-5.81,;4.23,-6.66,;5.39,-3.8,;-.47,-5.97,;-1.69,-6.92,;-1.42,-4.76,;.48,-7.19,)| Show InChI InChI=1S/C32H36F6N2O3/c1-20(22-17-24(31(33,34)35)19-25(18-22)32(36,37)38)28(41)39-30(23-5-3-2-4-6-23)12-7-26(8-13-30)40-14-9-21(10-15-40)27-11-16-43-29(27)42/h2-6,17-21,26-27H,7-16H2,1H3,(H,39,41)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	490	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Research Laboratories Curated by ChEMBL					Assay Description Compound was evaluated for the displacement of labelled MK-499 from the cloned channel expressed in HEK cells (Ikrchannel)				Bioorg Med Chem Lett 12: 1759-62 (2002) BindingDB Entry DOI: 10.7270/Q2P55MV3
					More data for this Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2 (Homo sapiens (Human))	BDBM50007664 (7-chloro-2-methylamino-5-phenyl-3H-1,4-benzodiazep...) Show SMILES CNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=[N+]([O-])C1 |t:2,19| Show InChI InChI=1S/C16H14ClN3O/c1-18-15-10-20(21)16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15/h2-9H,10H2,1H3,(H,18,19)	GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	605	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Research Laboratories Curated by ChEMBL					Assay Description Displacement of [3H]-Ro- 15-1788 from human gamma-aminobutyric-acid GABA-A receptor alpha1-beta3-gamma2 expressed in L(tk-) cells				J Med Chem 47: 5829-32 (2004) Article DOI: 10.1021/jm040863t BindingDB Entry DOI: 10.7270/Q2CZ36MC
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50114963 (2-(3,5-Bis-trifluoromethyl-phenyl)-N-[4-(2-oxa-8-a...) Show SMILES CC(C(=O)NC1(CCC(CC1)N1CCC2(CCOC2)CC1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |(6.52,-1.72,;5.07,-2.25,;3.89,-1.26,;2.44,-1.78,;4.16,.26,;2.98,1.25,;2.21,2.58,;.67,2.58,;-.1,1.25,;.67,-.08,;2.21,-.08,;-1.64,1.25,;-2.41,2.58,;-3.95,2.58,;-4.72,1.25,;-5.63,2.5,;-7.09,2.02,;-7.09,.48,;-5.63,0,;-3.95,-.08,;-2.41,-.08,;4.16,2.24,;3.89,3.76,;5.07,4.75,;6.52,4.22,;6.79,2.7,;5.61,1.71,;4.8,-3.76,;5.98,-4.75,;5.72,-6.27,;4.27,-6.8,;3.09,-5.81,;3.36,-4.29,;1.64,-6.33,;.19,-6.86,;2.17,-7.78,;1.11,-4.89,;6.9,-7.26,;8.08,-8.25,;7.89,-6.08,;5.91,-8.44,)| Show InChI InChI=1S/C31H36F6N2O2/c1-21(22-17-24(30(32,33)34)19-25(18-22)31(35,36)37)27(40)38-29(23-5-3-2-4-6-23)9-7-26(8-10-29)39-14-11-28(12-15-39)13-16-41-20-28/h2-6,17-19,21,26H,7-16,20H2,1H3,(H,38,40)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	710	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Research Laboratories Curated by ChEMBL					Assay Description Compound was evaluated for the displacement of labelled MK-499 from the cloned channel expressed in HEK cells (Ikrchannel)				Bioorg Med Chem Lett 12: 1759-62 (2002) BindingDB Entry DOI: 10.7270/Q2P55MV3
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50114960 (2-(3,5-Bis-trifluoromethyl-phenyl)-N-[4-(1-oxa-8-a...) Show SMILES CC(C(=O)N[C@]1(CCC(CC1)N1CCC2(CCCO2)CC1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |wU:5.4,(-.27,.88,;.5,-.45,;-.26,-1.78,;.36,-3.2,;-1.81,-1.43,;-3.15,-2.89,;-1.82,-3.67,;-1.82,-5.21,;-3.15,-5.97,;-4.47,-5.21,;-4.47,-3.67,;-3.15,-7.51,;-4.5,-8.27,;-4.5,-9.81,;-3.17,-10.58,;-4.41,-11.49,;-3.94,-12.95,;-2.4,-12.95,;-1.93,-11.49,;-1.84,-9.81,;-1.82,-8.27,;-4.01,-1.57,;-3.29,-.17,;-4.15,1.14,;-5.73,1.07,;-6.44,-.36,;-5.57,-1.66,;2.04,-.47,;3.37,.32,;4.7,-.45,;4.7,-2.01,;3.37,-2.78,;2.04,-2.01,;3.37,-4.32,;2.04,-5.09,;4.7,-5.09,;1.87,-3.92,;6.03,.32,;7.37,-.44,;6.03,1.86,;6.44,-1.17,)| Show InChI InChI=1S/C31H36F6N2O2/c1-21(22-18-24(30(32,33)34)20-25(19-22)31(35,36)37)27(40)38-29(23-6-3-2-4-7-23)11-8-26(9-12-29)39-15-13-28(14-16-39)10-5-17-41-28/h2-4,6-7,18-21,26H,5,8-17H2,1H3,(H,38,40)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	730	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Research Laboratories Curated by ChEMBL					Assay Description Compound was evaluated for the displacement of labelled MK-499 from the cloned channel expressed in HEK cells (Ikrchannel)				Bioorg Med Chem Lett 12: 1759-62 (2002) BindingDB Entry DOI: 10.7270/Q2P55MV3
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50179773 (2-(3,5-bis-trifluoromethyl-phenyl)-N-[4-(2-oxa-8-a...) Show SMILES CC(C(=O)N[C@]1(CC[C@@H](CC1)N1CCC2(CCOC2)CC1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |wU:5.4,wD:8.11,(-1.44,6.48,;-1.42,4.94,;-2.75,4.16,;-2.74,2.62,;-4.09,4.92,;-5.41,4.15,;-4.09,3.37,;-4.09,1.83,;-5.41,1.07,;-6.74,1.83,;-6.74,3.37,;-5.41,-.47,;-6.75,-1.24,;-6.75,-2.78,;-5.43,-3.55,;-6.77,-4.31,;-6.45,-5.82,;-4.92,-5.99,;-4.29,-4.59,;-4.09,-2.79,;-4.08,-1.24,;-6.76,4.92,;-6.76,6.47,;-8.1,7.24,;-9.44,6.46,;-9.43,4.9,;-8.09,4.14,;-.08,4.18,;1.23,4.97,;2.57,4.22,;2.59,2.67,;1.26,1.89,;-.08,2.65,;1.27,.35,;1.26,-1.18,;2.81,.35,;-.27,.34,;3.9,5,;5.22,5.79,;3.11,6.33,;4.68,3.68,)| Show InChI InChI=1S/C31H36F6N2O2/c1-21(22-17-24(30(32,33)34)19-25(18-22)31(35,36)37)27(40)38-29(23-5-3-2-4-6-23)9-7-26(8-10-29)39-14-11-28(12-15-39)13-16-41-20-28/h2-6,17-19,21,26H,7-16,20H2,1H3,(H,38,40)/t21?,26-,29-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	787	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Research Laboratories Curated by ChEMBL					Assay Description Displacement of labelled MK-499 from cloned channel hERG expressed in HEK cells				Bioorg Med Chem Lett 16: 1197-201 (2006) Article DOI: 10.1016/j.bmcl.2005.11.111 BindingDB Entry DOI: 10.7270/Q2JM296Z
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50179772 (3-(3,5-bis-trifluoromethyl-phenyl)-1-[4-(2-oxa-8-a...) Show SMILES FC(F)(F)c1cc(cc(c1)C(F)(F)F)C1CCCN(C1=O)[C@]1(CC[C@@H](CC1)N1CCC2(CCOC2)CC1)c1ccccc1 |wU:21.22,wD:24.29,(25.64,-8.51,;24.32,-9.29,;23.54,-7.97,;25.11,-10.61,;23,-10.08,;21.66,-9.32,;20.34,-10.11,;20.35,-11.65,;21.68,-12.4,;23.01,-11.62,;21.7,-13.94,;21.68,-15.48,;23.24,-13.94,;20.16,-13.95,;18.99,-9.37,;18.99,-7.83,;17.66,-7.05,;16.33,-7.83,;16.33,-9.37,;17.66,-10.13,;17.68,-11.67,;15.01,-10.15,;16.34,-10.93,;16.34,-12.47,;15.01,-13.23,;13.68,-12.47,;13.68,-10.93,;15.01,-14.77,;13.67,-15.54,;13.67,-17.07,;15,-17.85,;13.66,-18.61,;13.97,-20.12,;15.5,-20.29,;16.13,-18.88,;16.34,-17.08,;16.34,-15.54,;13.67,-9.38,;13.67,-7.83,;12.32,-7.06,;10.98,-7.84,;10.99,-9.4,;12.34,-10.16,)| Show InChI InChI=1S/C33H38F6N2O2/c34-32(35,36)25-19-23(20-26(21-25)33(37,38)39)28-7-4-15-41(29(28)42)31(24-5-2-1-3-6-24)10-8-27(9-11-31)40-16-12-30(13-17-40)14-18-43-22-30/h1-3,5-6,19-21,27-28H,4,7-18,22H2/t27-,28?,31-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	798	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Research Laboratories Curated by ChEMBL					Assay Description Displacement of labelled MK-499 from cloned channel hERG expressed in HEK cells				Bioorg Med Chem Lett 16: 1197-201 (2006) Article DOI: 10.1016/j.bmcl.2005.11.111 BindingDB Entry DOI: 10.7270/Q2JM296Z
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50179770 (3-(3,5-bis-trifluoromethyl-phenyl)-3-hydroxy-1-[4-...) Show SMILES OC1(CCN(C1=O)[C@]1(CC[C@@H](CC1)N1CCC2(CCOC2)CC1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |wU:7.7,wD:10.14,(-.05,5.3,;-1.13,4.2,;-1.77,5.6,;-3.3,5.43,;-3.61,3.92,;-2.27,3.16,;-2.1,1.63,;-4.93,3.14,;-3.6,2.36,;-3.6,.82,;-4.93,.06,;-6.26,.82,;-6.26,2.36,;-4.93,-1.48,;-6.27,-2.25,;-6.27,-3.78,;-4.95,-4.55,;-6.28,-5.32,;-5.97,-6.82,;-4.44,-6.99,;-3.81,-5.59,;-3.6,-3.79,;-3.6,-2.24,;-6.28,3.91,;-6.28,5.46,;-7.62,6.23,;-8.96,5.45,;-8.95,3.9,;-7.61,3.13,;.38,3.89,;1.69,4.68,;3.03,3.93,;3.05,2.38,;1.72,1.6,;.38,2.36,;1.73,.06,;1.72,-1.48,;3.27,.06,;.19,.05,;4.36,4.71,;5.68,5.49,;3.57,6.04,;5.14,3.39,)| Show InChI InChI=1S/C32H36F6N2O3/c33-31(34,35)24-18-23(19-25(20-24)32(36,37)38)30(42)12-16-40(27(30)41)29(22-4-2-1-3-5-22)8-6-26(7-9-29)39-14-10-28(11-15-39)13-17-43-21-28/h1-5,18-20,26,42H,6-17,21H2/t26-,29-,30?	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	862	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Research Laboratories Curated by ChEMBL					Assay Description Displacement of labelled MK-499 from cloned channel hERG expressed in HEK cells				Bioorg Med Chem Lett 16: 1197-201 (2006) Article DOI: 10.1016/j.bmcl.2005.11.111 BindingDB Entry DOI: 10.7270/Q2JM296Z
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50179769 (3-(3,5-bis-trifluoromethyl-phenyl)-3-methoxy-1-[4-...) Show SMILES COC1(CCN(C1=O)[C@]1(CC[C@@H](CC1)N1CCC2(CCOC2)CC1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |wU:8.8,wD:11.15,(-3.15,-27.7,;-2.75,-29.19,;-3.83,-30.29,;-4.47,-28.88,;-6,-29.06,;-6.31,-30.57,;-4.97,-31.33,;-4.8,-32.86,;-7.63,-31.34,;-6.3,-32.12,;-6.3,-33.66,;-7.63,-34.42,;-8.96,-33.66,;-8.96,-32.12,;-7.63,-35.96,;-8.97,-36.73,;-8.97,-38.27,;-7.65,-39.04,;-8.98,-39.8,;-8.67,-41.31,;-7.14,-41.48,;-6.51,-40.08,;-6.3,-38.28,;-6.3,-36.73,;-8.98,-30.57,;-8.98,-29.02,;-10.32,-28.25,;-11.67,-29.03,;-11.65,-30.59,;-10.31,-31.35,;-2.32,-30.6,;-1.01,-29.81,;.33,-30.56,;.35,-32.11,;-.98,-32.89,;-2.32,-32.13,;-.97,-34.43,;-.98,-35.96,;.57,-34.43,;-2.51,-34.44,;1.66,-29.78,;2.98,-28.99,;.87,-28.45,;2.45,-31.1,)| Show InChI InChI=1S/C33H38F6N2O3/c1-43-31(24-19-25(32(34,35)36)21-26(20-24)33(37,38)39)13-17-41(28(31)42)30(23-5-3-2-4-6-23)9-7-27(8-10-30)40-15-11-29(12-16-40)14-18-44-22-29/h2-6,19-21,27H,7-18,22H2,1H3/t27-,30-,31?	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	947	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Research Laboratories Curated by ChEMBL					Assay Description Displacement of labelled MK-499 from cloned channel hERG expressed in HEK cells				Bioorg Med Chem Lett 16: 1197-201 (2006) Article DOI: 10.1016/j.bmcl.2005.11.111 BindingDB Entry DOI: 10.7270/Q2JM296Z
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50114951 (2-(3,5-Bis-trifluoromethyl-phenyl)-N-[4-(2,2-dimet...) Show SMILES CC(C(=O)NC1(CCC(CC1)N1CCC2(CCC(C)(C)O2)CC1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |(4.22,-3.85,;2.78,-4.38,;1.6,-3.39,;.15,-3.91,;1.86,-1.87,;.69,-.88,;-.08,.45,;-1.62,.45,;-2.39,-.88,;-1.62,-2.21,;-.08,-2.21,;-3.93,-.88,;-4.7,.45,;-6.24,.45,;-7.01,-.88,;-7.92,-2.13,;-9.38,-1.65,;-9.38,-.11,;-9.7,1.4,;-10.92,-.27,;-7.92,.37,;-6.24,-2.21,;-4.7,-2.21,;1.86,.11,;1.6,1.63,;2.78,2.62,;4.22,2.09,;4.49,.57,;3.31,-.42,;2.51,-5.89,;1.06,-6.42,;.8,-7.94,;1.97,-8.93,;3.42,-8.4,;3.69,-6.88,;4.6,-9.39,;5.78,-10.38,;3.61,-10.57,;5.59,-8.21,;-.65,-8.46,;-2.1,-8.99,;-.13,-9.91,;-1.18,-7.02,)| Show InChI InChI=1S/C33H40F6N2O2/c1-22(23-19-25(32(34,35)36)21-26(20-23)33(37,38)39)28(42)40-31(24-7-5-4-6-8-24)11-9-27(10-12-31)41-17-15-30(16-18-41)14-13-29(2,3)43-30/h4-8,19-22,27H,9-18H2,1-3H3,(H,40,42)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	950	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Research Laboratories Curated by ChEMBL					Assay Description Compound was evaluated for the displacement of labelled MK-499 from the cloned channel expressed in HEK cells (Ikrchannel)				Bioorg Med Chem Lett 12: 1759-62 (2002) BindingDB Entry DOI: 10.7270/Q2P55MV3
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50179777 (3-(3,5-bis(trifluoromethyl)phenyl)-1-((1r,4r)-4-(d...) Show SMILES CN(C)[C@H]1CC[C@@](CC1)(N1CCC(C1=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1ccccc1 |wU:6.9,wD:3.2,(12.76,-1.5,;14.09,-.73,;15.43,-1.5,;14.09,.81,;15.42,1.57,;15.42,3.11,;14.09,3.89,;12.76,3.11,;12.76,1.57,;15.42,4.67,;15.72,6.18,;17.25,6.35,;17.89,4.95,;16.76,3.91,;16.93,2.38,;19.4,4.64,;20.72,5.43,;22.06,4.67,;22.07,3.12,;20.74,2.34,;19.41,3.1,;20.76,.8,;20.74,-.73,;22.3,.8,;19.22,.8,;23.38,5.46,;24.7,6.24,;22.6,6.78,;24.17,4.13,;12.75,4.66,;12.75,6.21,;11.4,6.98,;10.06,6.2,;10.07,4.64,;11.42,3.88,)| Show InChI InChI=1S/C26H28F6N2O/c1-33(2)21-8-11-24(12-9-21,18-6-4-3-5-7-18)34-13-10-22(23(34)35)17-14-19(25(27,28)29)16-20(15-17)26(30,31)32/h3-7,14-16,21-22H,8-13H2,1-2H3/t21-,22?,24-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	984	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Research Laboratories Curated by ChEMBL					Assay Description Displacement of labelled MK-499 from cloned channel hERG expressed in HEK cells				Bioorg Med Chem Lett 16: 1197-201 (2006) Article DOI: 10.1016/j.bmcl.2005.11.111 BindingDB Entry DOI: 10.7270/Q2JM296Z
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50114956 (2-(3,5-Bis-trifluoromethyl-phenyl)-N-[4-(1,4-dioxa...) Show SMILES CC(C(=O)N[C@]1(CC[C@@H](CC1)N1CCC2(CC1)OCCO2)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |wU:5.4,wD:8.11,(12.6,.72,;13.37,-.62,;12.62,-1.95,;13.24,-3.34,;11.08,-1.59,;9.74,-3.03,;11.05,-3.81,;11.05,-5.35,;9.74,-6.1,;8.42,-5.35,;8.42,-3.81,;9.74,-7.63,;8.4,-8.38,;8.4,-9.92,;9.73,-10.68,;11.05,-9.93,;11.05,-8.38,;10.84,-11.42,;10.79,-12.76,;8.47,-12.65,;8.54,-11.31,;8.89,-1.72,;9.6,-.34,;8.73,.98,;7.18,.89,;6.46,-.52,;7.33,-1.81,;14.9,-.62,;16.21,.16,;17.55,-.62,;17.55,-2.16,;16.21,-2.92,;14.9,-2.16,;16.21,-4.46,;14.9,-5.21,;17.55,-5.21,;16.63,-5.93,;18.88,.16,;20.2,-.59,;18.86,1.69,;19.26,-1.32,)| Show InChI InChI=1S/C30H34F6N2O3/c1-20(21-17-23(29(31,32)33)19-24(18-21)30(34,35)36)26(39)37-27(22-5-3-2-4-6-22)9-7-25(8-10-27)38-13-11-28(12-14-38)40-15-16-41-28/h2-6,17-20,25H,7-16H2,1H3,(H,37,39)/t20?,25-,27-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Research Laboratories Curated by ChEMBL					Assay Description Compound was evaluated for the displacement of labelled MK-499 from the cloned channel expressed in HEK cells (Ikrchannel)				Bioorg Med Chem Lett 12: 1759-62 (2002) BindingDB Entry DOI: 10.7270/Q2P55MV3
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50114957 (2-(3,5-Bis-trifluoromethyl-phenyl)-N-(1-phenyl-4-p...) Show SMILES CC(C(=O)N[C@@]1(CC[C@@H](CC1)N1CCCCC1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |wU:5.4,8.11,wD:5.18,(8.42,-1.56,;7.08,-2.33,;5.75,-1.56,;4.41,-2.33,;5.75,-.02,;4.41,.75,;3.42,1.93,;1.91,1.66,;1.38,.21,;2.37,-.97,;3.89,-.7,;-.13,-.05,;-.66,-1.5,;-2.18,-1.77,;-3.17,-.59,;-2.64,.86,;-1.12,1.13,;5.4,1.93,;4.88,3.37,;5.87,4.55,;7.38,4.29,;7.91,2.84,;6.92,1.66,;7.08,-3.87,;5.75,-4.64,;5.75,-6.18,;7.08,-6.95,;8.42,-6.18,;8.42,-4.64,;9.75,-6.95,;11.08,-7.72,;8.98,-8.29,;10.52,-5.62,;4.41,-6.95,;3.08,-7.72,;5.18,-8.29,;3.64,-5.62,)| Show InChI InChI=1S/C28H32F6N2O/c1-19(20-16-22(27(29,30)31)18-23(17-20)28(32,33)34)25(37)35-26(21-8-4-2-5-9-21)12-10-24(11-13-26)36-14-6-3-7-15-36/h2,4-5,8-9,16-19,24H,3,6-7,10-15H2,1H3,(H,35,37)/t19?,24-,26+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.20E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Research Laboratories Curated by ChEMBL					Assay Description Compound was evaluated for the displacement of labelled MK-499 from the cloned channel expressed in HEK cells (Ikrchannel)				Bioorg Med Chem Lett 12: 1759-62 (2002) BindingDB Entry DOI: 10.7270/Q2P55MV3
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50114964 (2-(3,5-Bis-trifluoromethyl-phenyl)-N-[4-(4-isoprop...) Show SMILES CC(C)N1CCN(CC1)[C@H]1CC[C@@](CC1)(NC(=O)C(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1ccccc1 |wU:12.16,wD:9.9,(8.38,-12.86,;9.72,-12.1,;11.05,-12.88,;9.73,-10.56,;11.05,-9.81,;11.05,-8.26,;9.74,-7.51,;8.4,-8.26,;8.4,-9.8,;9.74,-5.98,;11.05,-5.23,;11.05,-3.69,;9.74,-2.92,;8.42,-3.69,;8.42,-5.23,;11.08,-1.48,;12.62,-1.83,;13.24,-3.22,;13.37,-.5,;12.6,.84,;14.9,-.5,;16.21,.27,;17.55,-.5,;17.55,-2.04,;16.21,-2.8,;14.9,-2.04,;16.21,-4.35,;14.9,-5.11,;17.55,-5.11,;14.74,-3.95,;18.88,.27,;20.2,-.48,;18.86,1.81,;19.26,-1.2,;8.89,-1.6,;9.6,-.22,;8.73,1.09,;7.18,1.01,;6.46,-.41,;7.33,-1.7,)| Show InChI InChI=1S/C30H37F6N3O/c1-20(2)38-13-15-39(16-14-38)26-9-11-28(12-10-26,23-7-5-4-6-8-23)37-27(40)21(3)22-17-24(29(31,32)33)19-25(18-22)30(34,35)36/h4-8,17-21,26H,9-16H2,1-3H3,(H,37,40)/t21?,26-,28-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.20E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Research Laboratories Curated by ChEMBL					Assay Description Compound was evaluated for the displacement of labelled MK-499 from the cloned channel expressed in HEK cells (Ikrchannel)				Bioorg Med Chem Lett 12: 1759-62 (2002) BindingDB Entry DOI: 10.7270/Q2P55MV3
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50114958 (2-(3,5-Bis-trifluoromethyl-phenyl)-N-[4-(4-hydroxy...) Show SMILES CC(C(=O)N[C@]1(CC[C@@H](CC1)N1CCC(O)CC1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |wU:5.4,wD:8.11,(8.82,.79,;9.59,-.56,;8.82,-1.89,;9.45,-3.3,;7.28,-1.54,;5.93,-2.99,;7.26,-3.76,;7.26,-5.3,;5.93,-6.06,;4.62,-5.3,;4.62,-3.76,;5.93,-7.59,;7.26,-8.36,;7.26,-9.91,;5.93,-10.67,;5.93,-11.88,;4.6,-9.9,;4.6,-8.36,;5.08,-1.66,;5.79,-.26,;4.93,1.04,;3.37,.96,;2.64,-.45,;3.52,-1.76,;11.12,-.56,;11.12,-2.11,;12.45,-2.88,;13.79,-2.11,;13.79,-.56,;12.45,.21,;15.12,.23,;16.45,-.54,;15.11,1.76,;15.52,-1.27,;12.45,-4.42,;11.12,-5.19,;13.79,-5.19,;10.97,-4.02,)| Show InChI InChI=1S/C28H32F6N2O2/c1-18(19-15-21(27(29,30)31)17-22(16-19)28(32,33)34)25(38)35-26(20-5-3-2-4-6-20)11-7-23(8-12-26)36-13-9-24(37)10-14-36/h2-6,15-18,23-24,37H,7-14H2,1H3,(H,35,38)/t18?,23-,26-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.40E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Research Laboratories Curated by ChEMBL					Assay Description Compound was evaluated for the displacement of labelled MK-499 from the cloned channel expressed in HEK cells (Ikrchannel)				Bioorg Med Chem Lett 12: 1759-62 (2002) BindingDB Entry DOI: 10.7270/Q2P55MV3
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50114953 (2-(3,5-Bis-trifluoromethyl-phenyl)-N-(4-dimethylam...) Show SMILES CC(C(=O)N[C@@]1(CC[C@@H](CC1)N(C)C)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |wU:5.14,wD:5.4,8.11,(9.22,-2.61,;7.88,-3.38,;6.55,-2.61,;5.22,-3.38,;6.55,-1.07,;5.22,-.3,;4.69,-1.75,;3.17,-2.01,;2.18,-.83,;2.71,.61,;4.23,.88,;.67,-1.1,;.14,-2.55,;-.32,.08,;6.2,.88,;5.68,2.33,;6.67,3.51,;8.18,3.24,;8.71,1.79,;7.72,.61,;7.88,-4.92,;9.22,-5.69,;9.22,-7.23,;7.88,-8,;6.55,-7.23,;6.55,-5.69,;5.22,-8,;3.88,-8.77,;5.99,-9.33,;4.45,-6.67,;10.55,-8,;11.88,-8.77,;11.32,-6.67,;9.78,-9.33,)| Show InChI InChI=1S/C25H28F6N2O/c1-16(17-13-19(24(26,27)28)15-20(14-17)25(29,30)31)22(34)32-23(18-7-5-4-6-8-18)11-9-21(10-12-23)33(2)3/h4-8,13-16,21H,9-12H2,1-3H3,(H,32,34)/t16?,21-,23+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.90E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Research Laboratories Curated by ChEMBL					Assay Description Compound was evaluated for the displacement of labelled MK-499 from the cloned channel expressed in HEK cells (Ikrchannel)				Bioorg Med Chem Lett 12: 1759-62 (2002) BindingDB Entry DOI: 10.7270/Q2P55MV3
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50179778 (4-((1r,4r)-4-(3-(3,5-bis(trifluoromethyl)phenyl)-3...) Show SMILES CC1(CCN(C1=O)[C@]1(CC[C@@H](CC1)N1CCN(C(=O)C1)c1ccccc1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |wU:7.7,wD:10.14,(-1.74,-10.05,;-2.5,-11.39,;-3.14,-9.98,;-4.67,-10.16,;-4.98,-11.67,;-3.64,-12.43,;-3.47,-13.96,;-6.3,-12.44,;-4.97,-13.22,;-4.97,-14.76,;-6.3,-15.52,;-7.63,-14.76,;-7.63,-13.22,;-6.3,-17.06,;-7.64,-17.84,;-7.64,-19.39,;-6.3,-20.15,;-4.97,-19.37,;-3.63,-20.14,;-4.97,-17.84,;-6.29,-21.69,;-7.63,-22.46,;-7.62,-24,;-6.28,-24.77,;-4.95,-23.98,;-4.96,-22.45,;-7.65,-11.67,;-7.65,-10.12,;-8.99,-9.35,;-10.33,-10.13,;-10.32,-11.69,;-8.98,-12.45,;-.99,-11.7,;.32,-10.91,;1.66,-11.66,;1.68,-13.21,;.35,-13.99,;-.99,-13.23,;.36,-15.53,;.35,-17.06,;1.9,-15.53,;-1.18,-15.54,;2.99,-10.88,;4.31,-10.09,;2.2,-9.55,;3.78,-12.2,)| Show InChI InChI=1S/C35H35F6N3O2/c1-32(25-20-26(34(36,37)38)22-27(21-25)35(39,40)41)16-17-44(31(32)46)33(24-8-4-2-5-9-24)14-12-28(13-15-33)42-18-19-43(30(45)23-42)29-10-6-3-7-11-29/h2-11,20-22,28H,12-19,23H2,1H3/t28-,32?,33-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.95E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Research Laboratories Curated by ChEMBL					Assay Description Displacement of labelled MK-499 from cloned channel hERG expressed in HEK cells				Bioorg Med Chem Lett 16: 1197-201 (2006) Article DOI: 10.1016/j.bmcl.2005.11.111 BindingDB Entry DOI: 10.7270/Q2JM296Z
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50179774 (4-((1r,4r)-4-(3-(3,5-bis(trifluoromethyl)phenyl)-2...) Show SMILES FC(F)(F)c1cc(cc(c1)C(F)(F)F)C1CCN(C1=O)[C@]1(CC[C@@H](CC1)N1CCN(C(=O)C1)c1ccccc1)c1ccccc1 |wU:20.21,wD:23.28,(4.25,-27.42,;2.93,-28.2,;2.14,-26.88,;3.71,-29.53,;1.6,-28.99,;.26,-28.24,;-1.06,-29.02,;-1.05,-30.56,;.29,-31.32,;1.62,-30.54,;.3,-32.86,;.29,-34.39,;1.84,-32.86,;-1.24,-32.87,;-2.56,-28.72,;-3.2,-27.31,;-4.73,-27.49,;-5.04,-29,;-3.7,-29.76,;-3.53,-31.29,;-6.36,-29.77,;-5.03,-30.55,;-5.03,-32.09,;-6.36,-32.85,;-7.69,-32.09,;-7.69,-30.55,;-6.36,-34.39,;-7.7,-35.17,;-7.7,-36.72,;-6.36,-37.48,;-5.03,-36.7,;-3.7,-37.47,;-5.03,-35.17,;-6.36,-39.02,;-7.69,-39.79,;-7.68,-41.33,;-6.35,-42.1,;-5.01,-41.31,;-5.02,-39.78,;-7.71,-29,;-7.71,-27.45,;-9.05,-26.68,;-10.39,-27.46,;-10.38,-29.02,;-9.04,-29.78,)| Show InChI InChI=1S/C34H33F6N3O2/c35-33(36,37)25-19-23(20-26(21-25)34(38,39)40)29-13-16-43(31(29)45)32(24-7-3-1-4-8-24)14-11-27(12-15-32)41-17-18-42(30(44)22-41)28-9-5-2-6-10-28/h1-10,19-21,27,29H,11-18,22H2/t27-,29?,32-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Research Laboratories Curated by ChEMBL					Assay Description Displacement of labelled MK-499 from cloned channel hERG expressed in HEK cells				Bioorg Med Chem Lett 16: 1197-201 (2006) Article DOI: 10.1016/j.bmcl.2005.11.111 BindingDB Entry DOI: 10.7270/Q2JM296Z
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50114952 (2-(3,5-Bis-trifluoromethyl-phenyl)-N-[4-(1,1-dimet...) Show SMILES CC(C(=O)N[C@@]1(CC[C@@H](CC1)N1CCC(CC1)C1CCOC1(C)C)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |wU:5.26,wD:5.4,8.11,(4.42,-1.52,;3.21,-2.47,;1.78,-1.89,;.57,-2.84,;1.57,-.36,;.14,.21,;-.18,-1.29,;-1.65,-1.77,;-2.79,-.74,;-2.47,.77,;-1.01,1.24,;-4.26,-1.22,;-4.58,-2.72,;-6.04,-3.2,;-7.19,-2.17,;-6.87,-.66,;-5.4,-.18,;-8.65,-2.64,;-9.13,-4.11,;-10.67,-4.11,;-11.14,-2.64,;-9.9,-1.74,;-10.65,-.4,;-9.14,-.4,;.95,1.52,;.23,2.88,;1.05,4.18,;2.59,4.13,;3.31,2.77,;2.49,1.46,;3.42,-3.99,;2.21,-4.94,;2.42,-6.46,;3.85,-7.04,;5.06,-6.09,;4.85,-4.57,;6.49,-6.67,;7.92,-7.25,;5.92,-8.1,;7.07,-5.24,;1.21,-7.41,;-0,-8.36,;.26,-6.2,;2.16,-8.63,)| Show InChI InChI=1S/C34H42F6N2O2/c1-22(24-19-26(33(35,36)37)21-27(20-24)34(38,39)40)30(43)41-32(25-7-5-4-6-8-25)14-9-28(10-15-32)42-16-11-23(12-17-42)29-13-18-44-31(29,2)3/h4-8,19-23,28-29H,9-18H2,1-3H3,(H,41,43)/t22?,28-,29?,32+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	2.20E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Research Laboratories Curated by ChEMBL					Assay Description Compound was evaluated for the displacement of labelled MK-499 from the cloned channel expressed in HEK cells (Ikrchannel)				Bioorg Med Chem Lett 12: 1759-62 (2002) BindingDB Entry DOI: 10.7270/Q2P55MV3
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50179775 (4-((1r,4r)-4-(3-(3,5-bis(trifluoromethyl)phenyl)-3...) Show SMILES CC1(CCN(C1=O)[C@]1(CC[C@@H](CC1)N1CCN(C(=O)C1)c1ccccc1Cl)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |wU:7.7,wD:10.14,(21.77,-10.25,;21.01,-11.59,;20.37,-10.19,;18.84,-10.36,;18.53,-11.87,;19.87,-12.63,;20.05,-14.16,;17.21,-12.65,;18.54,-13.42,;18.54,-14.96,;17.21,-15.73,;15.88,-14.96,;15.88,-13.42,;17.21,-17.27,;15.87,-18.04,;15.87,-19.59,;17.21,-20.35,;18.54,-19.58,;19.88,-20.34,;18.54,-18.04,;17.22,-21.89,;15.89,-22.66,;15.89,-24.2,;17.23,-24.97,;18.56,-24.19,;18.55,-22.65,;19.88,-21.87,;15.87,-11.88,;15.87,-10.33,;14.52,-9.56,;13.18,-10.33,;13.19,-11.89,;14.54,-12.66,;22.52,-11.9,;23.84,-11.11,;25.18,-11.86,;25.19,-13.41,;23.86,-14.19,;22.52,-13.43,;23.87,-15.73,;23.86,-17.26,;25.41,-15.73,;22.33,-15.74,;26.5,-11.08,;27.82,-10.3,;25.72,-9.75,;27.29,-12.4,)| Show InChI InChI=1S/C35H34ClF6N3O2/c1-32(24-19-25(34(37,38)39)21-26(20-24)35(40,41)42)15-16-45(31(32)47)33(23-7-3-2-4-8-23)13-11-27(12-14-33)43-17-18-44(30(46)22-43)29-10-6-5-9-28(29)36/h2-10,19-21,27H,11-18,22H2,1H3/t27-,32?,33-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.99E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Research Laboratories Curated by ChEMBL					Assay Description Displacement of labelled MK-499 from cloned channel hERG expressed in HEK cells				Bioorg Med Chem Lett 16: 1197-201 (2006) Article DOI: 10.1016/j.bmcl.2005.11.111 BindingDB Entry DOI: 10.7270/Q2JM296Z
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50179779 (2-(3,5-bis(trifluoromethyl)phenyl)-N-((1r,4r)-4-(3...) Show SMILES CC(C(=O)N[C@]1(CC[C@@H](CC1)N1CCN(C(=O)C1)c1ccccc1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |wU:5.4,wD:8.11,(16.42,-28.4,;16.42,-29.94,;15.09,-30.71,;15.11,-32.24,;13.76,-29.94,;12.44,-30.72,;13.76,-31.5,;13.76,-33.04,;12.44,-33.8,;11.11,-33.04,;11.11,-31.5,;12.44,-35.34,;11.1,-36.11,;11.1,-37.64,;12.42,-38.42,;13.76,-37.65,;15.09,-38.43,;13.77,-36.11,;12.42,-39.95,;11.08,-40.72,;11.07,-42.25,;12.4,-43.03,;13.74,-42.26,;13.74,-40.73,;11.09,-29.95,;11.09,-28.4,;9.75,-27.63,;8.41,-28.41,;8.42,-29.97,;9.76,-30.73,;17.77,-30.68,;19.08,-29.9,;20.42,-30.65,;20.44,-32.2,;19.11,-32.98,;17.77,-32.22,;19.12,-34.52,;19.11,-36.05,;20.66,-34.52,;17.58,-34.52,;21.75,-29.86,;23.07,-29.08,;20.96,-28.54,;22.53,-31.19,)| Show InChI InChI=1S/C33H33F6N3O2/c1-22(23-18-25(32(34,35)36)20-26(19-23)33(37,38)39)30(44)40-31(24-8-4-2-5-9-24)14-12-27(13-15-31)41-16-17-42(29(43)21-41)28-10-6-3-7-11-28/h2-11,18-20,22,27H,12-17,21H2,1H3,(H,40,44)/t22?,27-,31-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.71E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Research Laboratories Curated by ChEMBL					Assay Description Displacement of labelled MK-499 from cloned channel hERG expressed in HEK cells				Bioorg Med Chem Lett 16: 1197-201 (2006) Article DOI: 10.1016/j.bmcl.2005.11.111 BindingDB Entry DOI: 10.7270/Q2JM296Z
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50114961 (2-(3,5-Bis-trifluoromethyl-phenyl)-N-[4-(4-oxo-pip...) Show SMILES CC(C(=O)N[C@]1(CC[C@@H](CC1)N1CCC(=O)CC1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |wU:5.4,wD:8.11,(12.6,.58,;13.37,-.76,;12.62,-2.07,;13.24,-3.48,;11.08,-1.74,;9.74,-3.17,;11.05,-3.95,;11.05,-5.49,;9.74,-6.24,;8.42,-5.49,;8.42,-3.95,;9.74,-7.77,;8.4,-8.52,;8.4,-10.06,;9.73,-10.82,;9.72,-12.36,;11.05,-10.07,;11.05,-8.52,;8.89,-1.86,;9.6,-.48,;8.73,.84,;7.18,.75,;6.46,-.66,;7.33,-1.95,;14.9,-.76,;16.21,.02,;17.55,-.76,;17.55,-2.3,;16.21,-3.06,;14.9,-2.3,;16.21,-4.6,;14.9,-5.36,;17.55,-5.36,;14.74,-4.21,;18.88,.02,;20.2,-.73,;18.86,1.55,;19.26,-1.46,)| Show InChI InChI=1S/C28H30F6N2O2/c1-18(19-15-21(27(29,30)31)17-22(16-19)28(32,33)34)25(38)35-26(20-5-3-2-4-6-20)11-7-23(8-12-26)36-13-9-24(37)10-14-36/h2-6,15-18,23H,7-14H2,1H3,(H,35,38)/t18?,23-,26-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	4.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Research Laboratories Curated by ChEMBL					Assay Description Compound was evaluated for the displacement of labelled MK-499 from the cloned channel expressed in HEK cells (Ikrchannel)				Bioorg Med Chem Lett 12: 1759-62 (2002) BindingDB Entry DOI: 10.7270/Q2P55MV3
					More data for this Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-6/beta-3/gamma-2 (Homo sapiens (Human))	BDBM50156083 (3-tert-Butyl-7-(5-methyl-isoxazol-3-yl)-2-(2-methy...) Show SMILES Cc1cc(no1)-c1nncc2c(c(OCc3ncnn3C)nn12)C(C)(C)C Show InChI InChI=1S/C17H20N8O2/c1-10-6-11(23-27-10)15-21-19-7-12-14(17(2,3)4)16(22-25(12)15)26-8-13-18-9-20-24(13)5/h6-7,9H,8H2,1-5H3	PDB KEGG UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	>4.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Research Laboratories Curated by ChEMBL					Assay Description Binding affinity towards gamma-aminobutyric-acid GABA-A receptor alpha6-beta3-gamma2				J Med Chem 47: 5829-32 (2004) Article DOI: 10.1021/jm040863t BindingDB Entry DOI: 10.7270/Q2CZ36MC
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50179776 (4-((1r,4r)-4-(3-(3,5-bis(trifluoromethyl)phenyl)-2...) Show SMILES FC(F)(F)c1cc(cc(c1)C(F)(F)F)C1CCCN(C1=O)[C@]1(CC[C@@H](CC1)N1CCN(C(=O)C1)c1ccccc1)c1ccccc1 |wU:21.22,wD:24.29,(26.35,-27.81,;25.03,-28.59,;24.24,-27.26,;25.82,-29.91,;23.7,-29.37,;22.36,-28.62,;21.05,-29.41,;21.05,-30.94,;22.39,-31.7,;23.72,-30.92,;22.4,-33.24,;22.39,-34.77,;23.94,-33.24,;20.86,-33.25,;19.7,-28.67,;19.7,-27.13,;18.37,-26.35,;17.04,-27.13,;17.04,-28.67,;18.37,-29.43,;18.39,-30.97,;15.72,-29.45,;17.05,-30.22,;17.05,-31.76,;15.72,-32.53,;14.39,-31.76,;14.39,-30.22,;15.72,-34.07,;14.38,-34.84,;14.38,-36.37,;15.7,-37.14,;17.05,-36.38,;18.37,-37.15,;17.05,-34.83,;15.7,-38.68,;14.36,-39.44,;14.35,-40.98,;15.68,-41.76,;17.02,-40.99,;17.02,-39.45,;14.37,-28.68,;14.37,-27.13,;13.03,-26.36,;11.69,-27.13,;11.7,-28.69,;13.04,-29.46,)| Show InChI InChI=1S/C35H35F6N3O2/c36-34(37,38)26-20-24(21-27(22-26)35(39,40)41)30-12-7-17-44(32(30)46)33(25-8-3-1-4-9-25)15-13-28(14-16-33)42-18-19-43(31(45)23-42)29-10-5-2-6-11-29/h1-6,8-11,20-22,28,30H,7,12-19,23H2/t28-,30?,33-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	6.53E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Research Laboratories Curated by ChEMBL					Assay Description Displacement of labelled MK-499 from cloned channel hERG expressed in HEK cells				Bioorg Med Chem Lett 16: 1197-201 (2006) Article DOI: 10.1016/j.bmcl.2005.11.111 BindingDB Entry DOI: 10.7270/Q2JM296Z
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50052278 (5-[(2S,3S)-3-(3,5-Bis-trifluoromethyl-benzyloxy)-2...) Show SMILES FC(F)(F)c1cc(CO[C@H]2CCCN(Cc3n[nH]c(=O)[nH]3)[C@H]2c2ccccc2)cc(c1)C(F)(F)F Show InChI InChI=1S/C23H22F6N4O2/c24-22(25,26)16-9-14(10-17(11-16)23(27,28)29)13-35-18-7-4-8-33(12-19-30-21(34)32-31-19)20(18)15-5-2-1-3-6-15/h1-3,5-6,9-11,18,20H,4,7-8,12-13H2,(H2,30,31,32,34)/t18-,20-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.0500	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp and Dohme Research Laboratories Curated by ChEMBL					Assay Description Displacement of [125 I]-Tyr8 SP from the cloned human Tachykinin receptor 1 expressed in CHO cells				J Med Chem 39: 2907-14 (1996) Article DOI: 10.1021/jm9506534 BindingDB Entry DOI: 10.7270/Q2D21WP4
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50067933 (5-(((2S,3S)-2-(3,5-bis(trifluoromethyl)benzyloxy)-...) Show SMILES Fc1ccc(cc1)[C@H]1[C@@H](OCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)OCCN1Cc1n[nH]c(=O)[nH]1 |r| Show InChI InChI=1S/C22H19F7N4O3/c23-16-3-1-13(2-4-16)18-19(35-6-5-33(18)10-17-30-20(34)32-31-17)36-11-12-7-14(21(24,25)26)9-15(8-12)22(27,28)29/h1-4,7-9,18-19H,5-6,10-11H2,(H2,30,31,32,34)/t18-,19+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.0700	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of [125I]-labeled SP from the human Tachykinin receptor 1 expressed in CHO cells				J Med Chem 41: 4607-14 (1998) Article DOI: 10.1021/jm980299k BindingDB Entry DOI: 10.7270/Q2XW4HZ7
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50408664 (GR-205171 | VOFOPITANT) Show SMILES COc1ccc(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)-n1nnnc1C(F)(F)F Show InChI InChI=1S/C21H23F3N6O/c1-31-18-10-9-16(30-20(21(22,23)24)27-28-29-30)12-15(18)13-26-17-8-5-11-25-19(17)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17,19,25-26H,5,8,11,13H2,1H3/t17-,19-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.0800	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of [125I]-labeled SP from the human Tachykinin receptor 1 expressed in CHO cells				J Med Chem 41: 4607-14 (1998) Article DOI: 10.1021/jm980299k BindingDB Entry DOI: 10.7270/Q2XW4HZ7
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50106711 (5-[2-[1-(3,5-Bis-trifluoromethyl-phenyl)-ethoxy]-3...) Show SMILES C[C@@H](OC1OCCN(Cc2n[nH]c(=O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C23H21F7N4O3/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)37-20-19(13-2-4-17(24)5-3-13)34(6-7-36-20)11-18-31-21(35)33-32-18/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H2,31,32,33,35)/t12-,19+,20?/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	0.0900	n/a	n/a	n/a	n/a	n/a	n/a
Merck Curated by ChEMBL					Assay Description In vitro inhibition of binding of [125I]-substance P to tachykinin receptor 1				J Med Chem 44: 4296-9 (2001) BindingDB Entry DOI: 10.7270/Q2PN96BR
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50067940 (5-{(2R,3S)-2-[(S)-1-(3,5-Bis-trifluoromethyl-pheny...) Show SMILES C[C@H](O[C@H]1OCCN(Cc2n[nH]c(=O)[nH]2)[C@H]1c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C23H22F6N4O3/c1-13(15-9-16(22(24,25)26)11-17(10-15)23(27,28)29)36-20-19(14-5-3-2-4-6-14)33(7-8-35-20)12-18-30-21(34)32-31-18/h2-6,9-11,13,19-20H,7-8,12H2,1H3,(H2,30,31,32,34)/t13-,19-,20+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.0900	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of [125I]-labeled SP from the human Tachykinin receptor 1 expressed in CHO cells				J Med Chem 41: 4607-14 (1998) Article DOI: 10.1021/jm980299k BindingDB Entry DOI: 10.7270/Q2XW4HZ7
					More data for this Ligand-Target Pair

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