Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with all data for assayid = 19 entry = 50042421   

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))	BDBM50425832 (CHEMBL2312290) Show SMILES COc1ccc(CCNc2ncc(C(=O)NCCCN3CCCC3=O)c(NC3CCCC3)n2)cc1OC Show InChI InChI=1S/C27H38N6O4/c1-36-22-11-10-19(17-23(22)37-2)12-14-29-27-30-18-21(25(32-27)31-20-7-3-4-8-20)26(35)28-13-6-16-33-15-5-9-24(33)34/h10-11,17-18,20H,3-9,12-16H2,1-2H3,(H,28,35)(H2,29,30,31,32)	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	1.73E+4	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of IKKbeta (unknown origin)				Bioorg Med Chem Lett 23: 1046-50 (2013) Article DOI: 10.1016/j.bmcl.2012.12.013 BindingDB Entry DOI: 10.7270/Q26D5V9W
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta (Homo sapiens (Human))	BDBM50425831 (CHEMBL2312301) Show SMILES COc1ccccc1CNc1ncc(C(=O)NCCCN2CCCC2=O)c(NC2CCCC2)n1 Show InChI InChI=1S/C25H34N6O3/c1-34-21-11-5-2-8-18(21)16-27-25-28-17-20(23(30-25)29-19-9-3-4-10-19)24(33)26-13-7-15-31-14-6-12-22(31)32/h2,5,8,11,17,19H,3-4,6-7,9-10,12-16H2,1H3,(H,26,33)(H2,27,28,29,30)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of IKKbeta (unknown origin)				Bioorg Med Chem Lett 23: 1046-50 (2013) Article DOI: 10.1016/j.bmcl.2012.12.013 BindingDB Entry DOI: 10.7270/Q26D5V9W
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta (Homo sapiens (Human))	BDBM50425829 (CHEMBL2312304) Show SMILES Clc1ccc(Cl)c(CNc2ncc(C(=O)NCCCN3CCOC3=O)c(NC3CCCC3)n2)c1 Show InChI InChI=1S/C23H28Cl2N6O3/c24-16-6-7-19(25)15(12-16)13-27-22-28-14-18(20(30-22)29-17-4-1-2-5-17)21(32)26-8-3-9-31-10-11-34-23(31)33/h6-7,12,14,17H,1-5,8-11,13H2,(H,26,32)(H2,27,28,29,30)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of IKKbeta (unknown origin)				Bioorg Med Chem Lett 23: 1046-50 (2013) Article DOI: 10.1016/j.bmcl.2012.12.013 BindingDB Entry DOI: 10.7270/Q26D5V9W
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta (Homo sapiens (Human))	BDBM50425830 (CHEMBL2312303) Show SMILES Clc1ccc(Cl)c(CNc2ncc(C(=O)NCCCN3CCCC3=O)c(NC3CCCC3)n2)c1 Show InChI InChI=1S/C24H30Cl2N6O2/c25-17-8-9-20(26)16(13-17)14-28-24-29-15-19(22(31-24)30-18-5-1-2-6-18)23(34)27-10-4-12-32-11-3-7-21(32)33/h8-9,13,15,18H,1-7,10-12,14H2,(H,27,34)(H2,28,29,30,31)	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	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of IKKbeta (unknown origin)				Bioorg Med Chem Lett 23: 1046-50 (2013) Article DOI: 10.1016/j.bmcl.2012.12.013 BindingDB Entry DOI: 10.7270/Q26D5V9W
					More data for this Ligand-Target Pair