BDBM50327386 (1S,2R,5aS,7S,8aR,8bS)-2-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-7-ethyl-1-(4-fluorophenyl)-7-hydroxyoctahydrocyclopenta[a]pyrrolizin-5(5aH)-one::CHEMBL1256592

SMILES: CC[C@]1(O)C[C@@H]2[C@H](C1)C(=O)N1C[C@H](O[C@H](C)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)[C@H]([C@H]21)c1ccc(F)cc1

InChI Key: InChIKey=MBVUREUDPHNAAP-WVUHNOGNSA-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 = 50327386   

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))	BDBM50327386 ((1S,2R,5aS,7S,8aR,8bS)-2-((R)-1-(3,5-bis(trifluoro...) Show SMILES CC[C@]1(O)C[C@@H]2[C@H](C1)C(=O)N1C[C@H](O[C@H](C)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)[C@H]([C@H]21)c1ccc(F)cc1 |r| Show InChI InChI=1S/C28H28F7NO3/c1-3-26(38)11-20-21(12-26)25(37)36-13-22(23(24(20)36)15-4-6-19(29)7-5-15)39-14(2)16-8-17(27(30,31)32)10-18(9-16)28(33,34)35/h4-10,14,20-24,38H,3,11-13H2,1-2H3/t14-,20-,21+,22+,23-,24+,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	0.160	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))	BDBM50327386 ((1S,2R,5aS,7S,8aR,8bS)-2-((R)-1-(3,5-bis(trifluoro...) Show SMILES CC[C@]1(O)C[C@@H]2[C@H](C1)C(=O)N1C[C@H](O[C@H](C)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)[C@H]([C@H]21)c1ccc(F)cc1 |r| Show InChI InChI=1S/C28H28F7NO3/c1-3-26(38)11-20-21(12-26)25(37)36-13-22(23(24(20)36)15-4-6-19(29)7-5-15)39-14(2)16-8-17(27(30,31)32)10-18(9-16)28(33,34)35/h4-10,14,20-24,38H,3,11-13H2,1-2H3/t14-,20-,21+,22+,23-,24+,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	1.70	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))	BDBM50327386 ((1S,2R,5aS,7S,8aR,8bS)-2-((R)-1-(3,5-bis(trifluoro...) Show SMILES CC[C@]1(O)C[C@@H]2[C@H](C1)C(=O)N1C[C@H](O[C@H](C)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)[C@H]([C@H]21)c1ccc(F)cc1 |r| Show InChI InChI=1S/C28H28F7NO3/c1-3-26(38)11-20-21(12-26)25(37)36-13-22(23(24(20)36)15-4-6-19(29)7-5-15)39-14(2)16-8-17(27(30,31)32)10-18(9-16)28(33,34)35/h4-10,14,20-24,38H,3,11-13H2,1-2H3/t14-,20-,21+,22+,23-,24+,26+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.30E+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