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 = 'BDBM50516324'   

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))	BDBM50516324 (CHEMBL4457372) 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](CC(N)=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/C69H102N24O20S4/c1-6-32(3)53-66(110)83-40(19-50(71)95)58(102)84-41(17-36-22-74-30-77-36)68(112)93-15-9-11-49(93)65(109)81-38(12-13-52(97)98)57(101)90-54(33(4)7-2)67(111)87-44(55(72)99)25-114-116-28-47-63(107)86-43(24-94)60(104)85-42(18-37-23-75-31-78-37)69(113)92-14-8-10-48(92)64(108)79-34(5)56(100)88-46(27-117-115-26-45(61(105)89-47)80-51(96)20-70)62(106)82-39(59(103)91-53)16-35-21-73-29-76-35/h21-23,29-34,38-49,53-54,94H,6-20,24-28,70H2,1-5H3,(H2,71,95)(H2,72,99)(H,73,76)(H,74,77)(H,75,78)(H,79,108)(H,80,96)(H,81,109)(H,82,106)(H,83,110)(H,84,102)(H,85,104)(H,86,107)(H,87,111)(H,88,100)(H,89,105)(H,90,101)(H,91,103)(H,97,98)/t32-,33-,34-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,53-,54-/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	0.280	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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