BDBM50030228 (S)-((S)-3-Benzhydryl-octahydro-2,5-methano-isoquinolin-4-yl)-(2-methoxy-benzyl)-amine::CHEMBL317761

SMILES: COc1ccccc1CNC1C2C3CCCC2CN(C3)[C@H]1C(c1ccccc1)c1ccccc1

InChI Key: InChIKey=VHGKPNMPOKTFMD-UYZGYWSASA-N

Data: 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 1 hit for monomerid = 50030228   

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))	BDBM50030228 ((S)-((S)-3-Benzhydryl-octahydro-2,5-methano-isoqui...) Show SMILES COc1ccccc1CNC1C2C3CCCC2CN(C3)[C@H]1C(c1ccccc1)c1ccccc1 |wD:20.24,TLB:13:12:20.10:16.17,(7.71,-5.53,;6.37,-4.76,;6.37,-3.22,;7.71,-2.45,;7.71,-.89,;6.37,-.12,;5.04,-.91,;5.04,-2.45,;3.69,-3.22,;3.69,-4.76,;2.36,-5.53,;1.03,-4.74,;1.8,-6.07,;-1.63,-6.28,;-2.63,-5.48,;-1.63,-4.74,;-.3,-5.51,;-.3,-7.05,;1.03,-7.82,;.37,-6.77,;2.36,-7.07,;3.71,-7.82,;3.69,-9.38,;5.02,-10.13,;5.04,-11.67,;3.69,-12.44,;2.36,-11.67,;2.36,-10.13,;5.19,-7.43,;5.58,-5.95,;7.05,-5.54,;8.15,-6.63,;7.77,-8.1,;6.28,-8.52,)| Show InChI InChI=1S/C31H36N2O/c1-34-27-18-9-8-15-24(27)19-32-30-28-25-16-10-17-26(28)21-33(20-25)31(30)29(22-11-4-2-5-12-22)23-13-6-3-7-14-23/h2-9,11-15,18,25-26,28-32H,10,16-17,19-21H2,1H3/t25?,26?,28?,30?,31-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	3.30	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer, Inc. Curated by ChEMBL					Assay Description Tested in vitro for the binding affinity towards NK1 receptor in human IM-9 cells using [125I]-labeled bolton-hunter substance P as ligand				J Med Chem 37: 2831-40 (1994) BindingDB Entry DOI: 10.7270/Q2CZ365J
					More data for this Ligand-Target Pair