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 = 'BDBM50336164'   

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))	BDBM50336164 (8-(5-chloro-2-(4-methylpiperazin-1-yl)isonicotinam...) Show SMILES CN1CCN(CC1)c1cc(C(=O)Nc2ccc3CCc4c(nn(c4-c3c2)-c2cccc(F)c2)C(N)=O)c(Cl)cn1 Show InChI InChI=1S/C29H27ClFN7O2/c1-36-9-11-37(12-10-36)25-15-23(24(30)16-33-25)29(40)34-19-7-5-17-6-8-21-26(28(32)39)35-38(27(21)22(17)14-19)20-4-2-3-18(31)13-20/h2-5,7,13-16H,6,8-12H2,1H3,(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	4.80	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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