Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 417.3 BDBM50379351

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 5 hits in this display   

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
Aurora kinase B (Homo sapiens (Human))	BDBM50379351 (CHEMBL2011927) Show SMILES COc1ccc(cc1)-c1nc2ncc(Br)c(OCC3CCNCC3)c2[nH]1 Show InChI InChI=1S/C19H21BrN4O2/c1-25-14-4-2-13(3-5-14)18-23-16-17(15(20)10-22-19(16)24-18)26-11-12-6-8-21-9-7-12/h2-5,10,12,21H,6-9,11H2,1H3,(H,22,23,24)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	31	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R&D Boston Curated by ChEMBL					Assay Description Inhibition of Aurora B kinase				Bioorg Med Chem Lett 22: 2063-9 (2012) Article DOI: 10.1016/j.bmcl.2012.01.018 BindingDB Entry DOI: 10.7270/Q2WS8V74
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase TBK1 (Homo sapiens (Human))	BDBM50379351 (CHEMBL2011927) Show SMILES COc1ccc(cc1)-c1nc2ncc(Br)c(OCC3CCNCC3)c2[nH]1 Show InChI InChI=1S/C19H21BrN4O2/c1-25-14-4-2-13(3-5-14)18-23-16-17(15(20)10-22-19(16)24-18)26-11-12-6-8-21-9-7-12/h2-5,10,12,21H,6-9,11H2,1H3,(H,22,23,24)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	39	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R&D Boston Curated by ChEMBL					Assay Description Inhibition of recombinant TBK1 using 5FAM-AhxKRRAL(ps)VASLPGL as substrate by microfluidic mobility shift assay				Bioorg Med Chem Lett 22: 2063-9 (2012) Article DOI: 10.1016/j.bmcl.2012.01.018 BindingDB Entry DOI: 10.7270/Q2WS8V74
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 2 (Homo sapiens (Human))	BDBM50379351 (CHEMBL2011927) Show SMILES COc1ccc(cc1)-c1nc2ncc(Br)c(OCC3CCNCC3)c2[nH]1 Show InChI InChI=1S/C19H21BrN4O2/c1-25-14-4-2-13(3-5-14)18-23-16-17(15(20)10-22-19(16)24-18)26-11-12-6-8-21-9-7-12/h2-5,10,12,21H,6-9,11H2,1H3,(H,22,23,24)	PDB MMDB 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	133	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R&D Boston Curated by ChEMBL					Assay Description Inhibition of CDK2				Bioorg Med Chem Lett 22: 2063-9 (2012) Article DOI: 10.1016/j.bmcl.2012.01.018 BindingDB Entry DOI: 10.7270/Q2WS8V74
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit epsilon (Homo sapiens (Human))	BDBM50379351 (CHEMBL2011927) Show SMILES COc1ccc(cc1)-c1nc2ncc(Br)c(OCC3CCNCC3)c2[nH]1 Show InChI InChI=1S/C19H21BrN4O2/c1-25-14-4-2-13(3-5-14)18-23-16-17(15(20)10-22-19(16)24-18)26-11-12-6-8-21-9-7-12/h2-5,10,12,21H,6-9,11H2,1H3,(H,22,23,24)	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	172	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R&D Boston Curated by ChEMBL					Assay Description Inhibition of Ikkepsilon using 5FAM-AKELDQGSLCTpSFVGTLQ-NH2 as substrate by microfluidic mobility shift assay				Bioorg Med Chem Lett 22: 2063-9 (2012) Article DOI: 10.1016/j.bmcl.2012.01.018 BindingDB Entry DOI: 10.7270/Q2WS8V74
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase TBK1 (Homo sapiens (Human))	BDBM50379351 (CHEMBL2011927) Show SMILES COc1ccc(cc1)-c1nc2ncc(Br)c(OCC3CCNCC3)c2[nH]1 Show InChI InChI=1S/C19H21BrN4O2/c1-25-14-4-2-13(3-5-14)18-23-16-17(15(20)10-22-19(16)24-18)26-11-12-6-8-21-9-7-12/h2-5,10,12,21H,6-9,11H2,1H3,(H,22,23,24)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	76	n/a	n/a	n/a	n/a
AstraZeneca R&D Boston Curated by ChEMBL					Assay Description Inhibition of TBK1-mediated NFkappaB activation expressed in ds-RNA activated HEK293 cells coexpressing TLR3 after 4.5 hrs by luciferase reporter gen...				Bioorg Med Chem Lett 22: 2063-9 (2012) Article DOI: 10.1016/j.bmcl.2012.01.018 BindingDB Entry DOI: 10.7270/Q2WS8V74
					More data for this Ligand-Target Pair