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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-4' and Ligand = 'BDBM50516329'   
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-4


(Rattus norvegicus (Rat))		BDBM50516329
PNG
(CHEMBL4467363)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCCCC(O)=O)NC1=O)[C@@H](C)CC)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/C72H107N23O21S4/c1-6-35(3)56-69(113)84-41(12-8-9-15-54(98)99)60(104)86-44(21-39-25-76-33-79-39)71(115)95-19-11-14-52(95)68(112)83-42(16-17-55(100)101)61(105)92-57(36(4)7-2)70(114)89-47(58(74)102)28-117-119-31-50-66(110)88-46(27-96)63(107)87-45(22-40-26-77-34-80-40)72(116)94-18-10-13-51(94)67(111)81-37(5)59(103)90-49(30-120-118-29-48(64(108)91-50)82-53(97)23-73)65(109)85-43(62(106)93-56)20-38-24-75-32-78-38/h24-26,32-37,41-52,56-57,96H,6-23,27-31,73H2,1-5H3,(H2,74,102)(H,75,78)(H,76,79)(H,77,80)(H,81,111)(H,82,97)(H,83,112)(H,84,113)(H,85,109)(H,86,104)(H,87,107)(H,88,110)(H,89,114)(H,90,103)(H,91,108)(H,92,105)(H,93,106)(H,98,99)(H,100,101)/t35-,36-,37-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,56-,57-/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 341n/an/an/an/an/an/a



Veterans Affairs Medical Center

Curated by ChEMBL


Assay Description
Antagonist activity at rat alpha3beta4 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