new BindingDB logo
myBDB logout

BDBM50030232 (S)-((S)-2-Benzhydryl-1-aza-bicyclo[2.2.2]oct-3-yl)-(2-methoxy-benzyl)-amine::CHEMBL95638

SMILES: COc1ccccc1CNC1C2CCN(CC2)[C@H]1C(c1ccccc1)c1ccccc1

InChI Key: InChIKey=FLNYLINBEZROPL-CPRJBALCSA-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 = 50030232   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Substance-P receptor


(Homo sapiens (Human))
BDBM50030232
PNG
((S)-((S)-2-Benzhydryl-1-aza-bicyclo[2.2.2]oct-3-yl...)
Show SMILES COc1ccccc1CNC1C2CCN(CC2)[C@H]1C(c1ccccc1)c1ccccc1 |wD:17.20,(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,;-.3,-5.51,;-.3,-7.05,;1.07,-7.8,;.31,-6.47,;1.8,-6.07,;2.36,-7.07,;3.71,-7.82,;3.69,-9.38,;2.36,-10.13,;2.36,-11.67,;3.69,-12.44,;5.04,-11.67,;5.02,-10.13,;5.19,-7.43,;6.28,-8.52,;7.77,-8.1,;8.15,-6.63,;7.05,-5.54,;5.58,-5.95,)|
Show InChI InChI=1S/C28H32N2O/c1-31-25-15-9-8-14-24(25)20-29-27-23-16-18-30(19-17-23)28(27)26(21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-15,23,26-29H,16-20H2,1H3/t27?,28-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

PubMed
n/an/a 0.480n/an/an/an/an/an/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