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 = 'BDBM50308594'   

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))	BDBM50308594 (8-({5-Chloro-2-[(3R)-3-methylpiperazin-1-yl]isonic...) Show SMILES C[C@@H]1CN(CCN1)c1cc(C(=O)Nc2ccc3CCc4c(nn(c4-c3c2)-c2ccc(F)cc2)C(N)=O)c(Cl)cn1 |r| Show InChI InChI=1S/C29H27ClFN7O2/c1-16-15-37(11-10-33-16)25-13-23(24(30)14-34-25)29(40)35-19-6-2-17-3-9-21-26(28(32)39)36-38(27(21)22(17)12-19)20-7-4-18(31)5-8-20/h2,4-8,12-14,16,33H,3,9-11,15H2,1H3,(H2,32,39)(H,35,40)/t16-/m1/s1	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	54	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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