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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with all data for assayid = 29 entry = 50043730   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Neuronal acetylcholine receptor subunit alpha-3/alpha-6/beta-3


(Rattus norvegicus-Rattus norvegicus (Rat))		BDBM50445331
PNG
(CHEMBL3104245)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC1=O)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2 |r|
Show InChI InChI=1S/C58H92N18O18S5/c1-7-28(4)44-56(92)70-36(45(60)81)22-96-98-24-38-51(87)68-34(20-78)49(85)66-32(16-30-18-61-26-62-30)57(93)75-13-8-10-40(75)53(89)73-43(27(2)3)55(91)72-39(25-99-97-23-37(50(86)71-38)64-42(80)17-59)52(88)67-33(19-77)48(84)63-29(5)46(82)65-31(12-15-95-6)47(83)69-35(21-79)58(94)76-14-9-11-41(76)54(90)74-44/h18,26-29,31-41,43-44,77-79H,7-17,19-25,59H2,1-6H3,(H2,60,81)(H,61,62)(H,63,84)(H,64,80)(H,65,82)(H,66,85)(H,67,88)(H,68,87)(H,69,83)(H,70,92)(H,71,86)(H,72,91)(H,73,89)(H,74,90)/t28-,29-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,43-,44-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
MCE
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Hainan University

Curated by ChEMBL


Assay Description
Inhibition of rat alpha6/alpha3beta2beta3 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of ACh-induced current after 2 to 4 days b...

J Med Chem 56: 9655-63 (2014)


Article DOI: 10.1021/jm401254c
BindingDB Entry DOI: 10.7270/Q22Z171M
More data for this
Ligand-Target Pair