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 = 'BDBM50336180'   

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))	BDBM50336180 (8-[(5-Chloro-2-{(3S)-3-methyl-4-[(1-methyl-1Hpyraz...) Show SMILES CC1CN(CCN1Cc1cnn(C)c1)c1cc(C(=O)Nc2ccc3CCc4c(nn(c4-c3c2)-c2ccc(F)cc2)C(N)=O)c(Cl)cn1 Show InChI InChI=1S/C34H33ClFN9O2/c1-20-17-44(12-11-43(20)19-21-15-39-42(2)18-21)30-14-28(29(35)16-38-30)34(47)40-24-7-3-22-4-10-26-31(33(37)46)41-45(32(26)27(22)13-24)25-8-5-23(36)6-9-25/h3,5-9,13-16,18,20H,4,10-12,17,19H2,1-2H3,(H2,37,46)(H,40,47)	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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