Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Inhibitor of nuclear factor kappa-B kinase subunit beta' and Ligand = 'BDBM50308590'   

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))	BDBM50308590 (8-({5-Chloro-2-[4-(2-methoxyethyl)piperazin-1-yl]i...) Show SMILES COCCN1CCN(CC1)c1cc(C(=O)Nc2ccc3CCc4c(nn(c4-c3c2)-c2ccc(F)cc2)C(N)=O)c(Cl)cn1 Show InChI InChI=1S/C31H31ClFN7O3/c1-43-15-14-38-10-12-39(13-11-38)27-17-25(26(32)18-35-27)31(42)36-21-6-2-19-3-9-23-28(30(34)41)37-40(29(23)24(19)16-21)22-7-4-20(33)5-8-22/h2,4-8,16-18H,3,9-15H2,1H3,(H2,34,41)(H,36,42)	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	1.90	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
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta (Homo sapiens (Human))	BDBM50308590 (8-({5-Chloro-2-[4-(2-methoxyethyl)piperazin-1-yl]i...) Show SMILES COCCN1CCN(CC1)c1cc(C(=O)Nc2ccc3CCc4c(nn(c4-c3c2)-c2ccc(F)cc2)C(N)=O)c(Cl)cn1 Show InChI InChI=1S/C31H31ClFN7O3/c1-43-15-14-38-10-12-39(13-11-38)27-17-25(26(32)18-35-27)31(42)36-21-6-2-19-3-9-23-28(30(34)41)37-40(29(23)24(19)16-21)22-7-4-20(33)5-8-22/h2,4-8,16-18H,3,9-15H2,1H3,(H2,34,41)(H,36,42)	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	59	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
					More data for this Ligand-Target Pair