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BDBM50446491 CHEMBL3110033

SMILES: CCCCCCCN1[C@@H](CCCCN2C[C@@H](Cc3ccccc3)N(CC3CCC(CC3)C(C)(C)C)C2=N)CN=C1N

InChI Key: InChIKey=OEYKGNQBONTICI-VJUQQTGUSA-N

Data: 1 KI

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50446491   
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))		BDBM50446491
PNG
(CHEMBL3110033)
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,(7.26,-26.74,;5.72,-26.67,;4.89,-27.97,;3.35,-27.9,;2.52,-29.2,;3.23,-30.56,;4.78,-30.63,;5.48,-32,;6.95,-32.46,;8.29,-31.7,;9.62,-32.49,;10.96,-31.74,;12.29,-32.52,;13.63,-31.76,;15.1,-32.22,;15.99,-30.96,;17.53,-30.93,;18.28,-29.59,;19.82,-29.58,;20.57,-28.24,;19.78,-26.91,;18.24,-26.93,;17.48,-28.28,;15.06,-29.73,;15.74,-28.34,;14.91,-27.04,;15.63,-25.68,;14.81,-24.39,;13.28,-24.45,;12.56,-25.81,;13.38,-27.11,;12.46,-23.15,;13.17,-21.78,;10.92,-23.2,;11.67,-21.8,;13.6,-30.22,;12.35,-29.34,;6.97,-34,;5.51,-34.49,;4.59,-33.25,;3.05,-33.27,)|
Show InChI InChI=1S/C35H60N6/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/h9-11,15-16,29-32,37H,5-8,12-14,17-27H2,1-4H3,(H2,36,38)/t29?,30?,31-,32+/m0/s1
PDB
MMDB

NCI pathway
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KEGG

UniProtKB/SwissProt

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PC cid
PC sid
UniChem

Similars
Article
PubMed
 5.44E+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