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 = 'BDBM50336167'   

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))	BDBM50336167 (8-(5-chloro-2-(4-methylpiperazin-1-yl)isonicotinam...) Show SMILES CN1CCN(CC1)c1cc(C(=O)Nc2ccc3CCc4c(nn(c4-c3c2)-c2ccc(O)cc2)C(N)=O)c(Cl)cn1 Show InChI InChI=1S/C29H28ClN7O3/c1-35-10-12-36(13-11-35)25-15-23(24(30)16-32-25)29(40)33-18-4-2-17-3-9-21-26(28(31)39)34-37(27(21)22(17)14-18)19-5-7-20(38)8-6-19/h2,4-8,14-16,38H,3,9-13H2,1H3,(H2,31,39)(H,33,40)	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	3.5	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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