BDBM50220123 1-(4-((3R,4S)-3-(5-(2-(3,5-bis(trifluoromethyl)phenyl)propan-2-yl)-1,2,4-oxadiazol-3-yl)-4-(4-fluoro-2-methylphenyl)pyrrolidine-1-carbonyl)piperidin-1-yl)ethanone::CHEMBL392465

SMILES: CC(=O)N1CCC(CC1)C(=O)N1C[C@@H]([C@H](C1)c1ccc(F)cc1C)c1noc(n1)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F

InChI Key: InChIKey=VCENFKCGBAWAEQ-FTJBHMTQSA-N

Data: 5 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 5 hits for monomerid = 50220123   

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
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50220123 (1-(4-((3R,4S)-3-(5-(2-(3,5-bis(trifluoromethyl)phe...) Show SMILES CC(=O)N1CCC(CC1)C(=O)N1C[C@@H]([C@H](C1)c1ccc(F)cc1C)c1noc(n1)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C32H33F7N4O3/c1-17-11-23(33)5-6-24(17)25-15-43(28(45)19-7-9-42(10-8-19)18(2)44)16-26(25)27-40-29(46-41-27)30(3,4)20-12-21(31(34,35)36)14-22(13-20)32(37,38)39/h5-6,11-14,19,25-26H,7-10,15-16H2,1-4H3/t25-,26+/m1/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.30E+4	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human CYP2D6				Bioorg Med Chem Lett 17: 5310-5 (2007) Article DOI: 10.1016/j.bmcl.2007.08.028 BindingDB Entry DOI: 10.7270/Q2DR2V75
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50220123 (1-(4-((3R,4S)-3-(5-(2-(3,5-bis(trifluoromethyl)phe...) Show SMILES CC(=O)N1CCC(CC1)C(=O)N1C[C@@H]([C@H](C1)c1ccc(F)cc1C)c1noc(n1)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C32H33F7N4O3/c1-17-11-23(33)5-6-24(17)25-15-43(28(45)19-7-9-42(10-8-19)18(2)44)16-26(25)27-40-29(46-41-27)30(3,4)20-12-21(31(34,35)36)14-22(13-20)32(37,38)39/h5-6,11-14,19,25-26H,7-10,15-16H2,1-4H3/t25-,26+/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	1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human CYP3A4				Bioorg Med Chem Lett 17: 5310-5 (2007) Article DOI: 10.1016/j.bmcl.2007.08.028 BindingDB Entry DOI: 10.7270/Q2DR2V75
					More data for this Ligand-Target Pair
Neurokinin 1 receptor (Homo sapiens (Human))	BDBM50220123 (1-(4-((3R,4S)-3-(5-(2-(3,5-bis(trifluoromethyl)phe...) Show SMILES CC(=O)N1CCC(CC1)C(=O)N1C[C@@H]([C@H](C1)c1ccc(F)cc1C)c1noc(n1)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C32H33F7N4O3/c1-17-11-23(33)5-6-24(17)25-15-43(28(45)19-7-9-42(10-8-19)18(2)44)16-26(25)27-40-29(46-41-27)30(3,4)20-12-21(31(34,35)36)14-22(13-20)32(37,38)39/h5-6,11-14,19,25-26H,7-10,15-16H2,1-4H3/t25-,26+/m1/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	6	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of [125I]SP from human NK1 receptor expressed in CHO cells in presence of 50% human serum				Bioorg Med Chem Lett 17: 5310-5 (2007) Article DOI: 10.1016/j.bmcl.2007.08.028 BindingDB Entry DOI: 10.7270/Q2DR2V75
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50220123 (1-(4-((3R,4S)-3-(5-(2-(3,5-bis(trifluoromethyl)phe...) Show SMILES CC(=O)N1CCC(CC1)C(=O)N1C[C@@H]([C@H](C1)c1ccc(F)cc1C)c1noc(n1)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C32H33F7N4O3/c1-17-11-23(33)5-6-24(17)25-15-43(28(45)19-7-9-42(10-8-19)18(2)44)16-26(25)27-40-29(46-41-27)30(3,4)20-12-21(31(34,35)36)14-22(13-20)32(37,38)39/h5-6,11-14,19,25-26H,7-10,15-16H2,1-4H3/t25-,26+/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	9.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human CYP2C9				Bioorg Med Chem Lett 17: 5310-5 (2007) Article DOI: 10.1016/j.bmcl.2007.08.028 BindingDB Entry DOI: 10.7270/Q2DR2V75
					More data for this Ligand-Target Pair
Neurokinin 1 receptor (Homo sapiens (Human))	BDBM50220123 (1-(4-((3R,4S)-3-(5-(2-(3,5-bis(trifluoromethyl)phe...) Show SMILES CC(=O)N1CCC(CC1)C(=O)N1C[C@@H]([C@H](C1)c1ccc(F)cc1C)c1noc(n1)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C32H33F7N4O3/c1-17-11-23(33)5-6-24(17)25-15-43(28(45)19-7-9-42(10-8-19)18(2)44)16-26(25)27-40-29(46-41-27)30(3,4)20-12-21(31(34,35)36)14-22(13-20)32(37,38)39/h5-6,11-14,19,25-26H,7-10,15-16H2,1-4H3/t25-,26+/m1/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	0.0700	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of [125I]SP from human NK1 receptor expressed in CHO cells				Bioorg Med Chem Lett 17: 5310-5 (2007) Article DOI: 10.1016/j.bmcl.2007.08.028 BindingDB Entry DOI: 10.7270/Q2DR2V75
					More data for this Ligand-Target Pair