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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 = 'BDBM50516305'   
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))		BDBM50516305
PNG
(CHEMBL4454376)
Show SMILES CC(C)[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](CCCNC(N)=N)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/C65H99N25O21S4/c1-29(2)49-62(109)80-35(17-46(67)93)54(101)81-36(15-31-19-71-27-74-31)63(110)90-14-6-9-45(90)61(108)79-34(10-11-48(95)96)53(100)78-33(7-4-12-73-65(69)70)52(99)85-40(50(68)97)23-112-114-26-43-59(106)83-38(21-91)55(102)82-37(16-32-20-72-28-75-32)64(111)89-13-5-8-44(89)60(107)76-30(3)51(98)86-42(58(105)84-39(22-92)56(103)88-49)25-115-113-24-41(57(104)87-43)77-47(94)18-66/h19-20,27-30,33-45,49,91-92H,4-18,21-26,66H2,1-3H3,(H2,67,93)(H2,68,97)(H,71,74)(H,72,75)(H,76,107)(H,77,94)(H,78,100)(H,79,108)(H,80,109)(H,81,101)(H,82,102)(H,83,106)(H,84,105)(H,85,99)(H,86,98)(H,87,104)(H,88,103)(H,95,96)(H4,69,70,73)/t30-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,49-/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 161n/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