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 = 'BDBM50516323'   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Neuronal acetylcholine receptor subunit alpha-3/beta-2 (Rattus norvegicus (Rat))	BDBM50516323 (CHEMBL4474129) 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](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](CCC(O)=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/C70H103N23O21S4/c1-6-34(4)55-68(112)82-40(12-14-54(98)99)59(103)85-43(19-37-23-74-31-77-37)69(113)93-16-8-10-51(93)67(111)81-39(11-13-53(96)97)58(102)83-41(17-33(2)3)60(104)88-46(56(72)100)26-115-117-29-49-65(109)87-45(25-94)62(106)86-44(20-38-24-75-32-78-38)70(114)92-15-7-9-50(92)66(110)79-35(5)57(101)89-48(28-118-116-27-47(63(107)90-49)80-52(95)21-71)64(108)84-42(61(105)91-55)18-36-22-73-30-76-36/h22-24,30-35,39-51,55,94H,6-21,25-29,71H2,1-5H3,(H2,72,100)(H,73,76)(H,74,77)(H,75,78)(H,79,110)(H,80,95)(H,81,111)(H,82,112)(H,83,102)(H,84,108)(H,85,103)(H,86,106)(H,87,109)(H,88,104)(H,89,101)(H,90,107)(H,91,105)(H,96,97)(H,98,99)/t34-,35-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,55-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.20	n/a	n/a	n/a	n/a	n/a	n/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
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