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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 = 'BDBM50516333'   
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))		BDBM50516333
PNG
(CHEMBL4474223)
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](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(C)C)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/C64H96N22O21S4/c1-28(2)48-61(104)75-34(16-45(66)89)53(96)76-35(14-31-18-68-26-70-31)63(106)86-13-7-9-44(86)60(103)74-33(10-11-47(91)92)52(95)83-49(29(3)4)62(105)80-39(50(67)93)22-108-110-25-42-58(101)78-37(20-87)54(97)77-36(15-32-19-69-27-71-32)64(107)85-12-6-8-43(85)59(102)72-30(5)51(94)81-41(57(100)79-38(21-88)55(98)84-48)24-111-109-23-40(56(99)82-42)73-46(90)17-65/h18-19,26-30,33-44,48-49,87-88H,6-17,20-25,65H2,1-5H3,(H2,66,89)(H2,67,93)(H,68,70)(H,69,71)(H,72,102)(H,73,90)(H,74,103)(H,75,104)(H,76,96)(H,77,97)(H,78,101)(H,79,100)(H,80,105)(H,81,94)(H,82,99)(H,83,95)(H,84,98)(H,91,92)/t30-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,48-,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 41n/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