BDBM50327374 (1S,2R,5aS,7S,8aR,8bS)-2-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-1-(4-fluorophenyl)-7-hydroxyoctahydrocyclopenta[a]pyrrolizin-5(5aH)-one::CHEMBL1257357

SMILES: C[C@@H](O[C@H]1CN2[C@@H]([C@@H]3C[C@H](O)C[C@@H]3C2=O)[C@@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F

InChI Key: InChIKey=IXAYPVHFYLGKGT-VYUYYQKWSA-N

Data: 3 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 3 hits for monomerid = 50327374   

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
Neurokinin 1 receptor (Homo sapiens (Human))	BDBM50327374 ((1S,2R,5aS,7S,8aR,8bS)-2-((R)-1-(3,5-bis(trifluoro...) Show SMILES C[C@@H](O[C@H]1CN2[C@@H]([C@@H]3C[C@H](O)C[C@@H]3C2=O)[C@@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r| Show InChI InChI=1S/C26H24F7NO3/c1-12(14-6-15(25(28,29)30)8-16(7-14)26(31,32)33)37-21-11-34-23(19-9-18(35)10-20(19)24(34)36)22(21)13-2-4-17(27)5-3-13/h2-8,12,18-23,35H,9-11H2,1H3/t12-,18+,19-,20+,21+,22-,23+/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	0.770	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells in presence of 50% human serum				Bioorg Med Chem Lett 20: 5925-32 (2010) Article DOI: 10.1016/j.bmcl.2010.07.058 BindingDB Entry DOI: 10.7270/Q2668DFC
					More data for this Ligand-Target Pair
Pregnane X receptor (Homo sapiens (Human))	BDBM50327374 ((1S,2R,5aS,7S,8aR,8bS)-2-((R)-1-(3,5-bis(trifluoro...) Show SMILES C[C@@H](O[C@H]1CN2[C@@H]([C@@H]3C[C@H](O)C[C@@H]3C2=O)[C@@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r| Show InChI InChI=1S/C26H24F7NO3/c1-12(14-6-15(25(28,29)30)8-16(7-14)26(31,32)33)37-21-11-34-23(19-9-18(35)10-20(19)24(34)36)22(21)13-2-4-17(27)5-3-13/h2-8,12,18-23,35H,9-11H2,1H3/t12-,18+,19-,20+,21+,22-,23+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human PXR induction				Bioorg Med Chem Lett 20: 5925-32 (2010) Article DOI: 10.1016/j.bmcl.2010.07.058 BindingDB Entry DOI: 10.7270/Q2668DFC
					More data for this Ligand-Target Pair
Neurokinin 1 receptor (Homo sapiens (Human))	BDBM50327374 ((1S,2R,5aS,7S,8aR,8bS)-2-((R)-1-(3,5-bis(trifluoro...) Show SMILES C[C@@H](O[C@H]1CN2[C@@H]([C@@H]3C[C@H](O)C[C@@H]3C2=O)[C@@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r| Show InChI InChI=1S/C26H24F7NO3/c1-12(14-6-15(25(28,29)30)8-16(7-14)26(31,32)33)37-21-11-34-23(19-9-18(35)10-20(19)24(34)36)22(21)13-2-4-17(27)5-3-13/h2-8,12,18-23,35H,9-11H2,1H3/t12-,18+,19-,20+,21+,22-,23+/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	0.0600	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells				Bioorg Med Chem Lett 20: 5925-32 (2010) Article DOI: 10.1016/j.bmcl.2010.07.058 BindingDB Entry DOI: 10.7270/Q2668DFC
					More data for this Ligand-Target Pair