Compile Data Set for Download or QSAR

Found 25 hits Enz. Inhib. hit(s) with all data for entry = 50017150   

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
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50178273 (CHEMBL202775 | N-((2-(2-cyclopropoxy-5-(trifluorom...) Show SMILES Fc1ccc(cc1)C12CC(CNS(=O)(=O)c3ccccc3)C(CCC1NCc1cc(OC(F)(F)F)ccc1OC1CC1)N2 Show InChI InChI=1S/C31H33F4N3O4S/c32-23-8-6-22(7-9-23)30-17-21(19-37-43(39,40)26-4-2-1-3-5-26)27(38-30)13-15-29(30)36-18-20-16-25(42-31(33,34)35)12-14-28(20)41-24-10-11-24/h1-9,12,14,16,21,24,27,29,36-38H,10-11,13,15,17-19H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	190	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 [35S]-labelled MK499 from cloned hERG potassium channel expressed in HEK cells				Bioorg Med Chem Lett 16: 811-4 (2006) Article DOI: 10.1016/j.bmcl.2005.11.026 BindingDB Entry DOI: 10.7270/Q2JW8DGT
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50178267 (CHEMBL201362 | N-(2-methoxy-5-(trifluoromethoxy)be...) Show SMILES COc1ccc(OC(F)(F)F)cc1CNC1CCC2CCC1(N2)c1ccccc1 Show InChI InChI=1S/C22H25F3N2O2/c1-28-19-9-8-18(29-22(23,24)25)13-15(19)14-26-20-10-7-17-11-12-21(20,27-17)16-5-3-2-4-6-16/h2-6,8-9,13,17,20,26-27H,7,10-12,14H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	240	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 [35S]-labelled MK499 from cloned hERG potassium channel expressed in HEK cells				Bioorg Med Chem Lett 16: 811-4 (2006) Article DOI: 10.1016/j.bmcl.2005.11.026 BindingDB Entry DOI: 10.7270/Q2JW8DGT
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50178271 ((2-(2-cyclopropoxy-5-(trifluoromethoxy)benzylamino...) Show SMILES OCC1CC2(NC1CCC2NCc1cc(OC(F)(F)F)ccc1OC1CC1)c1ccccc1 Show InChI InChI=1S/C25H29F3N2O3/c26-25(27,28)33-20-8-10-22(32-19-6-7-19)16(12-20)14-29-23-11-9-21-17(15-31)13-24(23,30-21)18-4-2-1-3-5-18/h1-5,8,10,12,17,19,21,23,29-31H,6-7,9,11,13-15H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	270	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 [35S]-labelled MK499 from cloned hERG potassium channel expressed in HEK cells				Bioorg Med Chem Lett 16: 811-4 (2006) Article DOI: 10.1016/j.bmcl.2005.11.026 BindingDB Entry DOI: 10.7270/Q2JW8DGT
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50178270 (CHEMBL382803 | N-(2-cyclopropoxy-5-(trifluorometho...) Show SMILES FC(F)(F)Oc1ccc(OC2CC2)c(CNC2CCC3CCC2(N3)c2ccccc2)c1 Show InChI InChI=1S/C24H27F3N2O2/c25-24(26,27)31-20-9-10-21(30-19-7-8-19)16(14-20)15-28-22-11-6-18-12-13-23(22,29-18)17-4-2-1-3-5-17/h1-5,9-10,14,18-19,22,28-29H,6-8,11-13,15H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	360	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 [35S]-labelled MK499 from cloned hERG potassium channel expressed in HEK cells				Bioorg Med Chem Lett 16: 811-4 (2006) Article DOI: 10.1016/j.bmcl.2005.11.026 BindingDB Entry DOI: 10.7270/Q2JW8DGT
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50178269 (CHEMBL382848 | N-((2-(2-cyclopropoxy-5-(trifluorom...) Show SMILES CS(=O)(=O)NCC1CC2(NC1CCC2NCc1cc(OC(F)(F)F)ccc1OC1CC1)c1ccc(F)cc1 Show InChI InChI=1S/C26H31F4N3O4S/c1-38(34,35)32-15-17-13-25(18-2-4-19(27)5-3-18)24(11-9-22(17)33-25)31-14-16-12-21(37-26(28,29)30)8-10-23(16)36-20-6-7-20/h2-5,8,10,12,17,20,22,24,31-33H,6-7,9,11,13-15H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	420	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 [35S]-labelled MK499 from cloned hERG potassium channel expressed in HEK cells				Bioorg Med Chem Lett 16: 811-4 (2006) Article DOI: 10.1016/j.bmcl.2005.11.026 BindingDB Entry DOI: 10.7270/Q2JW8DGT
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50178274 (CHEMBL202141 | N-(2-chloro-5-(trifluoromethoxy)ben...) Show SMILES FC(F)(F)Oc1ccc(Cl)c(CNC2CCC3CCC2(N3)c2ccccc2)c1 Show InChI InChI=1S/C21H22ClF3N2O/c22-18-8-7-17(28-21(23,24)25)12-14(18)13-26-19-9-6-16-10-11-20(19,27-16)15-4-2-1-3-5-15/h1-5,7-8,12,16,19,26-27H,6,9-11,13H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article 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 Displacement of [35S]-labelled MK499 from cloned hERG potassium channel expressed in HEK cells				Bioorg Med Chem Lett 16: 811-4 (2006) Article DOI: 10.1016/j.bmcl.2005.11.026 BindingDB Entry DOI: 10.7270/Q2JW8DGT
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50067935 ((2-Methoxy-5-trifluoromethoxy-benzyl)-((2S,3S)-2-p...) Show SMILES COc1ccc(OC(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1 |r| Show InChI InChI=1S/C20H23F3N2O2/c1-26-18-10-9-16(27-20(21,22)23)12-15(18)13-25-17-8-5-11-24-19(17)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17,19,24-25H,5,8,11,13H2,1H3/t17-,19-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	1.80E+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 [35S]-labelled MK499 from cloned hERG potassium channel expressed in HEK cells				Bioorg Med Chem Lett 16: 811-4 (2006) Article DOI: 10.1016/j.bmcl.2005.11.026 BindingDB Entry DOI: 10.7270/Q2JW8DGT
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50178266 (2-(2-cyclopropoxy-5-(trifluoromethoxy)benzylamino)...) Show SMILES OC(=O)C1CC2(NC1CCC2NCc1cc(OC(F)(F)F)ccc1OC1CC1)c1ccc(F)cc1 Show InChI InChI=1S/C25H26F4N2O4/c26-16-3-1-15(2-4-16)24-12-19(23(32)33)20(31-24)8-10-22(24)30-13-14-11-18(35-25(27,28)29)7-9-21(14)34-17-5-6-17/h1-4,7,9,11,17,19-20,22,30-31H,5-6,8,10,12-13H2,(H,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	4.80E+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 [35S]-labelled MK499 from cloned hERG potassium channel expressed in HEK cells				Bioorg Med Chem Lett 16: 811-4 (2006) Article DOI: 10.1016/j.bmcl.2005.11.026 BindingDB Entry DOI: 10.7270/Q2JW8DGT
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50178268 (2-(2-cyclopropoxy-5-(trifluoromethoxy)benzylamino)...) Show SMILES CS(=O)(=O)NC(=O)C1CC2(NC1CCC2NCc1cc(OC(F)(F)F)ccc1OC1CC1)c1ccc(F)cc1 Show InChI InChI=1S/C26H29F4N3O5S/c1-39(35,36)33-24(34)20-13-25(16-2-4-17(27)5-3-16)23(11-9-21(20)32-25)31-14-15-12-19(38-26(28,29)30)8-10-22(15)37-18-6-7-18/h2-5,8,10,12,18,20-21,23,31-32H,6-7,9,11,13-14H2,1H3,(H,33,34)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>5.00E+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 [35S]-labelled MK499 from cloned hERG potassium channel expressed in HEK cells				Bioorg Med Chem Lett 16: 811-4 (2006) Article DOI: 10.1016/j.bmcl.2005.11.026 BindingDB Entry DOI: 10.7270/Q2JW8DGT
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50178276 (5-(2-(2-cyclopropoxy-5-(trifluoromethoxy)benzylami...) Show SMILES FC(F)(F)Oc1ccc(OC2CC2)c(CNC2CCC3NC2(CC3c2n[nH]c(=O)[nH]2)c2ccccc2)c1 Show InChI InChI=1S/C26H28F3N5O3/c27-26(28,29)37-18-8-10-21(36-17-6-7-17)15(12-18)14-30-22-11-9-20-19(23-31-24(35)34-33-23)13-25(22,32-20)16-4-2-1-3-5-16/h1-5,8,10,12,17,19-20,22,30,32H,6-7,9,11,13-14H2,(H2,31,33,34,35)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	5.80E+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 [35S]-labelled MK499 from cloned hERG potassium channel expressed in HEK cells				Bioorg Med Chem Lett 16: 811-4 (2006) Article DOI: 10.1016/j.bmcl.2005.11.026 BindingDB Entry DOI: 10.7270/Q2JW8DGT
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50178265 (2-(2-cyclopropoxy-5-(trifluoromethoxy)benzylamino)...) Show SMILES Fc1ccc(cc1)C12CC(C(CCC1NCc1cc(OC(F)(F)F)ccc1OC1CC1)N2)C(=O)NS(=O)(=O)c1ccccc1 Show InChI InChI=1S/C31H31F4N3O5S/c32-21-8-6-20(7-9-21)30-17-25(29(39)38-44(40,41)24-4-2-1-3-5-24)26(37-30)13-15-28(30)36-18-19-16-23(43-31(33,34)35)12-14-27(19)42-22-10-11-22/h1-9,12,14,16,22,25-26,28,36-37H,10-11,13,15,17-18H2,(H,38,39)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>6.00E+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 [35S]-labelled MK499 from cloned hERG potassium channel expressed in HEK cells				Bioorg Med Chem Lett 16: 811-4 (2006) Article DOI: 10.1016/j.bmcl.2005.11.026 BindingDB Entry DOI: 10.7270/Q2JW8DGT
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50178272 (CHEMBL201192 | N-(2-cyclopropoxy-5-(trifluorometho...) Show SMILES FC(F)(F)Oc1ccc(OC2CC2)c(CNC2CCC3NC2(CC3c2nnn[nH]2)c2ccccc2)c1 Show InChI InChI=1S/C25H27F3N6O2/c26-25(27,28)36-18-8-10-21(35-17-6-7-17)15(12-18)14-29-22-11-9-20-19(23-31-33-34-32-23)13-24(22,30-20)16-4-2-1-3-5-16/h1-5,8,10,12,17,19-20,22,29-30H,6-7,9,11,13-14H2,(H,31,32,33,34)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>6.00E+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 [35S]-labelled MK499 from cloned hERG potassium channel expressed in HEK cells				Bioorg Med Chem Lett 16: 811-4 (2006) Article DOI: 10.1016/j.bmcl.2005.11.026 BindingDB Entry DOI: 10.7270/Q2JW8DGT
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50178269 (CHEMBL382848 | N-((2-(2-cyclopropoxy-5-(trifluorom...) Show SMILES CS(=O)(=O)NCC1CC2(NC1CCC2NCc1cc(OC(F)(F)F)ccc1OC1CC1)c1ccc(F)cc1 Show InChI InChI=1S/C26H31F4N3O4S/c1-38(34,35)32-15-17-13-25(18-2-4-19(27)5-3-18)24(11-9-22(17)33-25)31-14-16-12-21(37-26(28,29)30)8-10-23(16)36-20-6-7-20/h2-5,8,10,12,17,20,22,24,31-33H,6-7,9,11,13-15H2,1H3	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 Sharp & Dohme Research Laboratories Curated by ChEMBL					Assay Description Displacement of [125I]-labelled substance P from cloned human NK1 receptor expressed in CHO cells				Bioorg Med Chem Lett 16: 811-4 (2006) Article DOI: 10.1016/j.bmcl.2005.11.026 BindingDB Entry DOI: 10.7270/Q2JW8DGT
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50178270 (CHEMBL382803 | N-(2-cyclopropoxy-5-(trifluorometho...) Show SMILES FC(F)(F)Oc1ccc(OC2CC2)c(CNC2CCC3CCC2(N3)c2ccccc2)c1 Show InChI InChI=1S/C24H27F3N2O2/c25-24(26,27)31-20-9-10-21(30-19-7-8-19)16(14-20)15-28-22-11-6-18-12-13-23(22,29-18)17-4-2-1-3-5-17/h1-5,9-10,14,18-19,22,28-29H,6-8,11-13,15H2	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	0.100	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Research Laboratories Curated by ChEMBL					Assay Description Displacement of [125I]-labelled substance P from cloned human NK1 receptor expressed in CHO cells				Bioorg Med Chem Lett 16: 811-4 (2006) Article DOI: 10.1016/j.bmcl.2005.11.026 BindingDB Entry DOI: 10.7270/Q2JW8DGT
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50178271 ((2-(2-cyclopropoxy-5-(trifluoromethoxy)benzylamino...) Show SMILES OCC1CC2(NC1CCC2NCc1cc(OC(F)(F)F)ccc1OC1CC1)c1ccccc1 Show InChI InChI=1S/C25H29F3N2O3/c26-25(27,28)33-20-8-10-22(32-19-6-7-19)16(12-20)14-29-23-11-9-21-17(15-31)13-24(23,30-21)18-4-2-1-3-5-18/h1-5,8,10,12,17,19,21,23,29-31H,6-7,9,11,13-15H2	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	0.110	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Research Laboratories Curated by ChEMBL					Assay Description Displacement of [125I]-labelled substance P from cloned human NK1 receptor expressed in CHO cells				Bioorg Med Chem Lett 16: 811-4 (2006) Article DOI: 10.1016/j.bmcl.2005.11.026 BindingDB Entry DOI: 10.7270/Q2JW8DGT
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50178267 (CHEMBL201362 | N-(2-methoxy-5-(trifluoromethoxy)be...) Show SMILES COc1ccc(OC(F)(F)F)cc1CNC1CCC2CCC1(N2)c1ccccc1 Show InChI InChI=1S/C22H25F3N2O2/c1-28-19-9-8-18(29-22(23,24)25)13-15(19)14-26-20-10-7-17-11-12-21(20,27-17)16-5-3-2-4-6-16/h2-6,8-9,13,17,20,26-27H,7,10-12,14H2,1H3	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	0.130	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Research Laboratories Curated by ChEMBL					Assay Description Displacement of [125I]-labelled substance P from cloned human NK1 receptor expressed in CHO cells				Bioorg Med Chem Lett 16: 811-4 (2006) Article DOI: 10.1016/j.bmcl.2005.11.026 BindingDB Entry DOI: 10.7270/Q2JW8DGT
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50067935 ((2-Methoxy-5-trifluoromethoxy-benzyl)-((2S,3S)-2-p...) Show SMILES COc1ccc(OC(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1 |r| Show InChI InChI=1S/C20H23F3N2O2/c1-26-18-10-9-16(27-20(21,22)23)12-15(18)13-25-17-8-5-11-24-19(17)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17,19,24-25H,5,8,11,13H2,1H3/t17-,19-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	0.140	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Research Laboratories Curated by ChEMBL					Assay Description Displacement of [125I]-labelled substance P from cloned human NK1 receptor expressed in CHO cells				Bioorg Med Chem Lett 16: 811-4 (2006) Article DOI: 10.1016/j.bmcl.2005.11.026 BindingDB Entry DOI: 10.7270/Q2JW8DGT
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50178273 (CHEMBL202775 | N-((2-(2-cyclopropoxy-5-(trifluorom...) Show SMILES Fc1ccc(cc1)C12CC(CNS(=O)(=O)c3ccccc3)C(CCC1NCc1cc(OC(F)(F)F)ccc1OC1CC1)N2 Show InChI InChI=1S/C31H33F4N3O4S/c32-23-8-6-22(7-9-23)30-17-21(19-37-43(39,40)26-4-2-1-3-5-26)27(38-30)13-15-29(30)36-18-20-16-25(42-31(33,34)35)12-14-28(20)41-24-10-11-24/h1-9,12,14,16,21,24,27,29,36-38H,10-11,13,15,17-19H2	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	0.240	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Research Laboratories Curated by ChEMBL					Assay Description Displacement of [125I]-labelled substance P from cloned human NK1 receptor expressed in CHO cells				Bioorg Med Chem Lett 16: 811-4 (2006) Article DOI: 10.1016/j.bmcl.2005.11.026 BindingDB Entry DOI: 10.7270/Q2JW8DGT
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50178265 (2-(2-cyclopropoxy-5-(trifluoromethoxy)benzylamino)...) Show SMILES Fc1ccc(cc1)C12CC(C(CCC1NCc1cc(OC(F)(F)F)ccc1OC1CC1)N2)C(=O)NS(=O)(=O)c1ccccc1 Show InChI InChI=1S/C31H31F4N3O5S/c32-21-8-6-20(7-9-21)30-17-25(29(39)38-44(40,41)24-4-2-1-3-5-24)26(37-30)13-15-28(30)36-18-19-16-23(43-31(33,34)35)12-14-27(19)42-22-10-11-22/h1-9,12,14,16,22,25-26,28,36-37H,10-11,13,15,17-18H2,(H,38,39)	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	0.270	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Research Laboratories Curated by ChEMBL					Assay Description Displacement of [125I]-labelled substance P from cloned human NK1 receptor expressed in CHO cells				Bioorg Med Chem Lett 16: 811-4 (2006) Article DOI: 10.1016/j.bmcl.2005.11.026 BindingDB Entry DOI: 10.7270/Q2JW8DGT
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50178276 (5-(2-(2-cyclopropoxy-5-(trifluoromethoxy)benzylami...) Show SMILES FC(F)(F)Oc1ccc(OC2CC2)c(CNC2CCC3NC2(CC3c2n[nH]c(=O)[nH]2)c2ccccc2)c1 Show InChI InChI=1S/C26H28F3N5O3/c27-26(28,29)37-18-8-10-21(36-17-6-7-17)15(12-18)14-30-22-11-9-20-19(23-31-24(35)34-33-23)13-25(22,32-20)16-4-2-1-3-5-16/h1-5,8,10,12,17,19-20,22,30,32H,6-7,9,11,13-14H2,(H2,31,33,34,35)	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	0.610	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Research Laboratories Curated by ChEMBL					Assay Description Displacement of [125I]-labelled substance P from cloned human NK1 receptor expressed in CHO cells				Bioorg Med Chem Lett 16: 811-4 (2006) Article DOI: 10.1016/j.bmcl.2005.11.026 BindingDB Entry DOI: 10.7270/Q2JW8DGT
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50178272 (CHEMBL201192 | N-(2-cyclopropoxy-5-(trifluorometho...) Show SMILES FC(F)(F)Oc1ccc(OC2CC2)c(CNC2CCC3NC2(CC3c2nnn[nH]2)c2ccccc2)c1 Show InChI InChI=1S/C25H27F3N6O2/c26-25(27,28)36-18-8-10-21(35-17-6-7-17)15(12-18)14-29-22-11-9-20-19(23-31-33-34-32-23)13-24(22,30-20)16-4-2-1-3-5-16/h1-5,8,10,12,17,19-20,22,29-30H,6-7,9,11,13-14H2,(H,31,32,33,34)	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	0.650	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Research Laboratories Curated by ChEMBL					Assay Description Displacement of [125I]-labelled substance P from cloned human NK1 receptor expressed in CHO cells				Bioorg Med Chem Lett 16: 811-4 (2006) Article DOI: 10.1016/j.bmcl.2005.11.026 BindingDB Entry DOI: 10.7270/Q2JW8DGT
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50178266 (2-(2-cyclopropoxy-5-(trifluoromethoxy)benzylamino)...) Show SMILES OC(=O)C1CC2(NC1CCC2NCc1cc(OC(F)(F)F)ccc1OC1CC1)c1ccc(F)cc1 Show InChI InChI=1S/C25H26F4N2O4/c26-16-3-1-15(2-4-16)24-12-19(23(32)33)20(31-24)8-10-22(24)30-13-14-11-18(35-25(27,28)29)7-9-21(14)34-17-5-6-17/h1-4,7,9,11,17,19-20,22,30-31H,5-6,8,10,12-13H2,(H,32,33)	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	1	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Research Laboratories Curated by ChEMBL					Assay Description Displacement of [125I]-labelled substance P from cloned human NK1 receptor expressed in CHO cells				Bioorg Med Chem Lett 16: 811-4 (2006) Article DOI: 10.1016/j.bmcl.2005.11.026 BindingDB Entry DOI: 10.7270/Q2JW8DGT
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50178268 (2-(2-cyclopropoxy-5-(trifluoromethoxy)benzylamino)...) Show SMILES CS(=O)(=O)NC(=O)C1CC2(NC1CCC2NCc1cc(OC(F)(F)F)ccc1OC1CC1)c1ccc(F)cc1 Show InChI InChI=1S/C26H29F4N3O5S/c1-39(35,36)33-24(34)20-13-25(16-2-4-17(27)5-3-16)23(11-9-21(20)32-25)31-14-15-12-19(38-26(28,29)30)8-10-22(15)37-18-6-7-18/h2-5,8,10,12,18,20-21,23,31-32H,6-7,9,11,13-14H2,1H3,(H,33,34)	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	1.20	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Research Laboratories Curated by ChEMBL					Assay Description Displacement of [125I]-labelled substance P from cloned human NK1 receptor expressed in CHO cells				Bioorg Med Chem Lett 16: 811-4 (2006) Article DOI: 10.1016/j.bmcl.2005.11.026 BindingDB Entry DOI: 10.7270/Q2JW8DGT
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50178274 (CHEMBL202141 | N-(2-chloro-5-(trifluoromethoxy)ben...) Show SMILES FC(F)(F)Oc1ccc(Cl)c(CNC2CCC3CCC2(N3)c2ccccc2)c1 Show InChI InChI=1S/C21H22ClF3N2O/c22-18-8-7-17(28-21(23,24)25)12-14(18)13-26-19-9-6-16-10-11-20(19,27-16)15-4-2-1-3-5-15/h1-5,7-8,12,16,19,26-27H,6,9-11,13H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.10	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Research Laboratories Curated by ChEMBL					Assay Description Displacement of [125I]-labelled substance P from cloned human NK1 receptor expressed in CHO cells				Bioorg Med Chem Lett 16: 811-4 (2006) Article DOI: 10.1016/j.bmcl.2005.11.026 BindingDB Entry DOI: 10.7270/Q2JW8DGT
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50178275 (CHEMBL370816 | N-(3,5-bis(trifluoromethyl)benzyl)-...) Show SMILES FC(F)(F)c1cc(CNC2CCC3CCC2(N3)c2ccccc2)cc(c1)C(F)(F)F Show InChI InChI=1S/C22H22F6N2/c23-21(24,25)16-10-14(11-17(12-16)22(26,27)28)13-29-19-7-6-18-8-9-20(19,30-18)15-4-2-1-3-5-15/h1-5,10-12,18-19,29-30H,6-9,13H2	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	3	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Research Laboratories Curated by ChEMBL					Assay Description Displacement of [125I]-labelled substance P from cloned human NK1 receptor expressed in CHO cells				Bioorg Med Chem Lett 16: 811-4 (2006) Article DOI: 10.1016/j.bmcl.2005.11.026 BindingDB Entry DOI: 10.7270/Q2JW8DGT
					More data for this Ligand-Target Pair