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 = 'BDBM50336187'   

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))	BDBM50336187 (8-({5-Chloro-2-[4-({1-[3-(2-methoxyethoxy)propyl]-...) Show SMILES COCCOCCCn1cc(CN2CCN(CC2)c2cc(C(=O)Nc3ccc4CCc5c(nn(c5-c4c3)-c3ccc(F)cc3)C(N)=O)c(Cl)cn2)cn1 Show InChI InChI=1S/C38H41ClFN9O4/c1-52-17-18-53-16-2-11-48-24-25(21-43-48)23-46-12-14-47(15-13-46)34-20-32(33(39)22-42-34)38(51)44-28-7-3-26-4-10-30-35(37(41)50)45-49(36(30)31(26)19-28)29-8-5-27(40)6-9-29/h3,5-9,19-22,24H,2,4,10-18,23H2,1H3,(H2,41,50)(H,44,51)	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	6.60	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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