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 = 'BDBM50336171'   

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))	BDBM50336171 (8-(5-chloro-2-(4-methylpiperazin-1-yl)isonicotinam...) Show SMILES COc1ccc(cc1)-n1nc(C(N)=O)c2CCc3ccc(NC(=O)c4cc(ncc4Cl)N4CCN(C)CC4)cc3-c12 Show InChI InChI=1S/C30H30ClN7O3/c1-36-11-13-37(14-12-36)26-16-24(25(31)17-33-26)30(40)34-19-5-3-18-4-10-22-27(29(32)39)35-38(28(22)23(18)15-19)20-6-8-21(41-2)9-7-20/h3,5-9,15-17H,4,10-14H2,1-2H3,(H2,32,39)(H,34,40)	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	6.10	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of human recombinant IKK2 in human PBMC				Bioorg Med Chem 19: 1242-55 (2011) Article DOI: 10.1016/j.bmc.2010.12.027 BindingDB Entry DOI: 10.7270/Q2F76CTN
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