BDBM50179769 3-(3,5-bis-trifluoromethyl-phenyl)-3-methoxy-1-[4-(2-oxa-8-aza-spiro[4.5]dec-8-yl)-1-phenyl-cyclohexyl]-pyrrolidin-2-one::CHEMBL382331

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

InChI Key: InChIKey=WCNNBKIYWOWYQW-OKBFXJRSSA-N

Data: 1 KI  1 IC50

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50179769   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/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))	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 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
Substance-P receptor (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 B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.480	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 the cloned human NK1 receptor expressed in CHO 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