Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Neuronal acetylcholine receptor subunit alpha-4/beta-2' and Ligand = 'BDBM50140087'   

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-4/beta-2 (Homo sapiens (Human))	BDBM50140087 (CHEMBL265198 | GCCSNPVCHLEHSNLC*) Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CN)C(C)C)C(=O)N[C@@H](CS)C(N)=O Show InChI InChI=1S/C67H107N23O22S4/c1-29(2)12-35(55(100)77-34(9-10-51(96)97)54(99)80-38(15-33-20-73-28-75-33)58(103)84-41(21-91)60(105)82-39(16-48(69)93)59(104)79-36(13-30(3)4)56(101)86-43(23-113)53(71)98)78-57(102)37(14-32-19-72-27-74-32)81-63(108)46(26-116)88-66(111)52(31(5)6)89-65(110)47-8-7-11-90(47)67(112)40(17-49(70)94)83-61(106)42(22-92)85-64(109)45(25-115)87-62(107)44(24-114)76-50(95)18-68/h19-20,27-31,34-47,52,91-92,113-116H,7-18,21-26,68H2,1-6H3,(H2,69,93)(H2,70,94)(H2,71,98)(H,72,74)(H,73,75)(H,76,95)(H,77,100)(H,78,102)(H,79,104)(H,80,99)(H,81,108)(H,82,105)(H,83,106)(H,84,103)(H,85,109)(H,86,101)(H,87,107)(H,88,111)(H,89,110)(H,96,97)/t34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,52-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/a
The Danish University of Pharmaceutical Sciences Curated by ChEMBL					Assay Description Inhibitory concentration against Nicotinic acetylcholine receptor alpha4-beta2; Range is 0.5-8 nM				J Med Chem 48: 4705-45 (2005) Article DOI: 10.1021/jm040219e BindingDB Entry DOI: 10.7270/Q29W0G79
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