BDBM50327377 (1S,2R,5aR,7S,8aS,8bS)-7-(benzylamino)-2-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-1-(4-fluorophenyl)octahydrocyclopenta[a]pyrrolizin-5(5aH)-one::CHEMBL1256588

SMILES: C[C@@H](O[C@H]1CN2[C@@H]([C@H]3C[C@@H](C[C@H]3C2=O)NCc2ccccc2)[C@@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F

InChI Key: InChIKey=QTKOZNOELLHMIX-QCCCCPFFSA-N

Data: 2 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 = 50327377   

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))	BDBM50327377 ((1S,2R,5aR,7S,8aS,8bS)-7-(benzylamino)-2-((R)-1-(3...) Show SMILES C[C@@H](O[C@H]1CN2[C@@H]([C@H]3C[C@@H](C[C@H]3C2=O)NCc2ccccc2)[C@@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r| Show InChI InChI=1S/C33H31F7N2O2/c1-18(21-11-22(32(35,36)37)13-23(12-21)33(38,39)40)44-28-17-42-30(29(28)20-7-9-24(34)10-8-20)26-14-25(15-27(26)31(42)43)41-16-19-5-3-2-4-6-19/h2-13,18,25-30,41H,14-17H2,1H3/t18-,25+,26+,27-,28+,29-,30+/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	0.140	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
Neurokinin 1 receptor (Homo sapiens (Human))	BDBM50327377 ((1S,2R,5aR,7S,8aS,8bS)-7-(benzylamino)-2-((R)-1-(3...) Show SMILES C[C@@H](O[C@H]1CN2[C@@H]([C@H]3C[C@@H](C[C@H]3C2=O)NCc2ccccc2)[C@@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r| Show InChI InChI=1S/C33H31F7N2O2/c1-18(21-11-22(32(35,36)37)13-23(12-21)33(38,39)40)44-28-17-42-30(29(28)20-7-9-24(34)10-8-20)26-14-25(15-27(26)31(42)43)41-16-19-5-3-2-4-6-19/h2-13,18,25-30,41H,14-17H2,1H3/t18-,25+,26+,27-,28+,29-,30+/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	2.30	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