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 = 'BDBM50336166'   

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))	BDBM50336166 (8-(5-chloro-2-(4-methylpiperazin-1-yl)isonicotinam...) Show SMILES CN1CCN(CC1)c1cc(C(=O)Nc2ccc3CCc4c(nn(c4-c3c2)-c2ccc(C)cc2)C(N)=O)c(Cl)cn1 Show InChI InChI=1S/C30H30ClN7O2/c1-18-3-8-21(9-4-18)38-28-22(27(35-38)29(32)39)10-6-19-5-7-20(15-23(19)28)34-30(40)24-16-26(33-17-25(24)31)37-13-11-36(2)12-14-37/h3-5,7-9,15-17H,6,10-14H2,1-2H3,(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	14	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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