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 = 'BDBM50516343'   

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))	BDBM50516343 (CHEMBL4535637) 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](CCCC(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/C71H105N23O21S4/c1-6-35(4)56-69(113)83-40(10-7-13-54(97)98)59(103)86-44(20-38-24-75-32-78-38)70(114)94-17-9-12-52(94)68(112)82-41(14-15-55(99)100)60(104)84-42(18-34(2)3)61(105)89-47(57(73)101)27-116-118-30-50-66(110)88-46(26-95)63(107)87-45(21-39-25-76-33-79-39)71(115)93-16-8-11-51(93)67(111)80-36(5)58(102)90-49(29-119-117-28-48(64(108)91-50)81-53(96)22-72)65(109)85-43(62(106)92-56)19-37-23-74-31-77-37/h23-25,31-36,40-52,56,95H,6-22,26-30,72H2,1-5H3,(H2,73,101)(H,74,77)(H,75,78)(H,76,79)(H,80,111)(H,81,96)(H,82,112)(H,83,113)(H,84,104)(H,85,109)(H,86,103)(H,87,107)(H,88,110)(H,89,105)(H,90,102)(H,91,108)(H,92,106)(H,97,98)(H,99,100)/t35-,36-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,56-/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	3	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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