Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with Target = 'Aurora kinase A' and Ligand = 'BDBM87053'   

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 A (Homo sapiens (Human))	BDBM87053 (Bisanilinopyrimidine inhibitor, 7 | Bisanilinopyri...) Show SMILES OC(=O)c1ccc(Nc2nccc(Nc3ccccc3Cl)n2)cc1 Show InChI InChI=1S/C17H13ClN4O2/c18-13-3-1-2-4-14(13)21-15-9-10-19-17(22-15)20-12-7-5-11(6-8-12)16(23)24/h1-10H,(H,23,24)(H2,19,20,21,22)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	2.5	15	n/a	n/a	n/a	7.4	25
Moffitt Cancer Center and Research Institute					Assay Description The formation of ADP from ATP was quantified using a coupled enzyme assay (DiscoverX) in with a fluorescent resorufin dye is generated from the inter...				ACS Chem Biol 7: 698-706 (2012) Article DOI: 10.1021/cb200508b BindingDB Entry DOI: 10.7270/Q2PK0DRH
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aurora kinase A (Homo sapiens (Human))	BDBM87053 (Bisanilinopyrimidine inhibitor, 7 | Bisanilinopyri...) Show SMILES OC(=O)c1ccc(Nc2nccc(Nc3ccccc3Cl)n2)cc1 Show InChI InChI=1S/C17H13ClN4O2/c18-13-3-1-2-4-14(13)21-15-9-10-19-17(22-15)20-12-7-5-11(6-8-12)16(23)24/h1-10H,(H,23,24)(H2,19,20,21,22)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	2.5	n/a	n/a	n/a	n/a	n/a	n/a
Moffitt Cancer Center					Assay Description In vitro enzyme activity assay using Aurora Kinase A.				J Med Chem 55: 7392-416 (2012) Article DOI: 10.1021/jm300334d BindingDB Entry DOI: 10.7270/Q2V986NH
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aurora kinase A (Homo sapiens (Human))	BDBM87053 (Bisanilinopyrimidine inhibitor, 7 | Bisanilinopyri...) Show SMILES OC(=O)c1ccc(Nc2nccc(Nc3ccccc3Cl)n2)cc1 Show InChI InChI=1S/C17H13ClN4O2/c18-13-3-1-2-4-14(13)21-15-9-10-19-17(22-15)20-12-7-5-11(6-8-12)16(23)24/h1-10H,(H,23,24)(H2,19,20,21,22)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PDB US Patent	n/a	n/a	2.5	15	n/a	n/a	n/a	7.4	n/a
H. Lee Moffitt Cancer Center and Research Institute, Inc. US Patent					Assay Description The binding of inhibitors to Aurora A kinase was analyzed with a MicroCal iTC200 titration calorimeter (GE Healthcare, Piscataway, N.J.). The protein...				US Patent US9249124 (2016) BindingDB Entry DOI: 10.7270/Q2J1020R
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aurora kinase A (Homo sapiens (Human))	BDBM87053 (Bisanilinopyrimidine inhibitor, 7 | Bisanilinopyri...) Show SMILES OC(=O)c1ccc(Nc2nccc(Nc3ccccc3Cl)n2)cc1 Show InChI InChI=1S/C17H13ClN4O2/c18-13-3-1-2-4-14(13)21-15-9-10-19-17(22-15)20-12-7-5-11(6-8-12)16(23)24/h1-10H,(H,23,24)(H2,19,20,21,22)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PDB US Patent	n/a	n/a	2.5	n/a	n/a	n/a	n/a	7.4	18
H. Lee Moffitt Cancer Center and Research Institute, Inc. US Patent					Assay Description Aurora A was exchanged into 50 mM phosphate buffer (pH 7.4) including 1 mM DTT via PD-10 columns and was concentrated to 20 mg mL-1 using Amicon Ultr...				US Patent US9249124 (2016) BindingDB Entry DOI: 10.7270/Q2J1020R
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aurora kinase A (Homo sapiens (Human))	BDBM87053 (Bisanilinopyrimidine inhibitor, 7 | Bisanilinopyri...) Show SMILES OC(=O)c1ccc(Nc2nccc(Nc3ccccc3Cl)n2)cc1 Show InChI InChI=1S/C17H13ClN4O2/c18-13-3-1-2-4-14(13)21-15-9-10-19-17(22-15)20-12-7-5-11(6-8-12)16(23)24/h1-10H,(H,23,24)(H2,19,20,21,22)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PDB US Patent	n/a	n/a	2.5	n/a	n/a	n/a	n/a	7.4	25
H. Lee Moffitt Cancer Center and Research Institute, Inc. US Patent					Assay Description Reactions were carried out at room temperature in 15 mM HEPES buffer (pH 7.4) containing 20 mM NaCl, 1 mM EGTA, 0.02% Tween 20, 10 mM MgCl2, 5% (v/v)...				US Patent US9249124 (2016) BindingDB Entry DOI: 10.7270/Q2J1020R
					More data for this Ligand-Target Pair				3D Structure (crystal)