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BDBM50446490 CHEMBL3110034

SMILES: CCCCCCCN1[C@@H](CCCCN2C[C@@H](CC3CCCCC3)N(CC3CCC(CC3)C(C)(C)C)C2=N)CN=C1N

InChI Key: InChIKey=QPJPUFCOZLRSHG-VJUQQTGUSA-N

Data: 1 KI

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50446490   
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
Neuronal acetylcholine receptor Alpha-3/Beta-4


(Rattus norvegicus (Rat))		BDBM50446490
PNG
(CHEMBL3110034)
Show SMILES CCCCCCCN1[C@@H](CCCCN2C[C@@H](CC3CCCCC3)N(CC3CCC(CC3)C(C)(C)C)C2=N)CN=C1N |r,wU:8.8,wD:15.15,c:41,(30.24,-25.86,;28.7,-25.79,;27.87,-27.09,;26.34,-27.02,;25.51,-28.32,;26.22,-29.68,;27.76,-29.75,;28.47,-31.12,;29.93,-31.58,;31.27,-30.82,;32.6,-31.61,;33.94,-30.86,;35.27,-31.64,;36.61,-30.88,;38.08,-31.34,;38.97,-30.08,;40.51,-30.05,;41.26,-28.71,;42.8,-28.7,;43.55,-27.36,;42.77,-26.03,;41.22,-26.05,;40.47,-27.4,;38.04,-28.85,;38.72,-27.46,;37.9,-26.16,;38.61,-24.8,;37.8,-23.51,;36.26,-23.57,;35.55,-24.93,;36.37,-26.23,;35.44,-22.27,;36.16,-20.9,;33.9,-22.32,;34.66,-20.92,;36.59,-29.34,;35.33,-28.46,;29.95,-33.12,;28.49,-33.61,;27.57,-32.37,;26.03,-32.39,)|
Show InChI InChI=1S/C35H66N6/c1-5-6-7-8-13-23-40-31(25-38-33(40)36)17-12-14-22-39-27-32(24-28-15-10-9-11-16-28)41(34(39)37)26-29-18-20-30(21-19-29)35(2,3)4/h28-32,37H,5-27H2,1-4H3,(H2,36,38)/t29?,30?,31-,32+/m0/s1
PDB
MMDB

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KEGG

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UniChem

Similars
Article
PubMed
 5.51E+4n/an/an/an/an/an/an/an/a



Torrey Pines Institute for Molecular Studies

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cells after 2 hrs by beta-plate counting analysis

J Med Chem 56: 10103-17 (2013)


Article DOI: 10.1021/jm401543h
BindingDB Entry DOI: 10.7270/Q25D8TBR
More data for this
Ligand-Target Pair