BindingDB logo
myBDB logout
Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Neuronal acetylcholine receptor subunit alpha-3/beta-2' and Ligand = 'BDBM50516331'   
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/beta-2


(Rattus norvegicus (Rat))		BDBM50516331
PNG
(CHEMBL4583045)
Show SMILES CCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CC(N)=O)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(=O)N2 |r|
Show InChI InChI=1S/C66H100N22O21S4/c1-5-6-9-35-54(97)79-38(19-49(68)91)57(100)80-39(17-33-21-70-29-72-33)65(108)88-15-8-11-48(88)64(107)77-36(12-13-51(93)94)55(98)78-37(16-31(2)3)56(99)84-43(52(69)95)25-110-112-28-46-62(105)83-42(24-90)59(102)81-40(18-34-22-71-30-73-34)66(109)87-14-7-10-47(87)63(106)74-32(4)53(96)85-45(61(104)82-41(23-89)58(101)76-35)27-113-111-26-44(60(103)86-46)75-50(92)20-67/h21-22,29-32,35-48,89-90H,5-20,23-28,67H2,1-4H3,(H2,68,91)(H2,69,95)(H,70,72)(H,71,73)(H,74,106)(H,75,92)(H,76,101)(H,77,107)(H,78,98)(H,79,97)(H,80,100)(H,81,102)(H,82,104)(H,83,105)(H,84,99)(H,85,96)(H,86,103)(H,93,94)/t32-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 9.30n/an/an/an/an/an/a



Veterans Affairs Medical Center

Curated by ChEMBL


Assay Description
Antagonist activity at rat alpha3beta2 nACHR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding pot...

J Med Chem 62: 6262-6275 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00566
BindingDB Entry DOI: 10.7270/Q2GQ7231
More data for this
Ligand-Target Pair