Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Inhibitor of nuclear factor kappa-B kinase subunit beta' and Ligand = 'BDBM50308598'   

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
Inhibitor of nuclear factor kappa-B kinase subunit beta (Homo sapiens (Human))	BDBM50308598 (8-{[5-Chloro-2-(1,4-diazepan-1-yl)isonicotinoyl]am...) Show SMILES NC(=O)c1nn(c-2c1CCc1ccc(NC(=O)c3cc(ncc3Cl)N3CCCNCC3)cc-21)-c1ccc(F)cc1 Show InChI InChI=1S/C29H27ClFN7O2/c30-24-16-34-25(37-12-1-10-33-11-13-37)15-23(24)29(40)35-19-6-2-17-3-9-21-26(28(32)39)36-38(27(21)22(17)14-19)20-7-4-18(31)5-8-20/h2,4-8,14-16,33H,1,3,9-13H2,(H2,32,39)(H,35,40)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	27	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc Curated by ChEMBL					Assay Description Inhibition of human recombinant IKK2-mediated transfer of [gamma33P]ATP to biotinylated IkappaBalpha after 30 mins by scintillation counting				Bioorg Med Chem 18: 403-14 (2010) Article DOI: 10.1016/j.bmc.2009.10.040 BindingDB Entry DOI: 10.7270/Q2M61KCM
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