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 = 'BDBM50516316'   

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))	BDBM50516316 (CHEMBL4454928) Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](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)C(C)C |r| Show InChI InChI=1S/C68H100N24O20S4/c1-31(2)14-38-57(101)87-44(54(71)98)24-113-115-27-47-63(107)86-43(23-93)60(104)85-42(17-36-22-74-30-77-36)68(112)91-12-6-8-48(91)64(108)78-33(5)55(99)88-46(26-116-114-25-45(61(105)89-47)79-51(95)19-69)62(106)82-39(15-34-20-72-28-75-34)59(103)90-53(32(3)4)66(110)83-40(18-50(70)94)58(102)84-41(16-35-21-73-29-76-35)67(111)92-13-7-9-49(92)65(109)80-37(56(100)81-38)10-11-52(96)97/h20-22,28-33,37-49,53,93H,6-19,23-27,69H2,1-5H3,(H2,70,94)(H2,71,98)(H,72,75)(H,73,76)(H,74,77)(H,78,108)(H,79,95)(H,80,109)(H,81,100)(H,82,106)(H,83,110)(H,84,102)(H,85,104)(H,86,107)(H,87,101)(H,88,99)(H,89,105)(H,90,103)(H,96,97)/t33-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,53-/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	1.30	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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