BDBM87055 Bisanilinopyrimidine inhibitor, 9::Bisanilinopyrimidine, 6n::US9249124, 37

SMILES: OC(=O)c1ccc(Nc2nccc(Nc3ccccc3C#N)n2)cc1

InChI Key: InChIKey=MEKVNSMGVQRYJI-UHFFFAOYSA-N

Data: 5 IC50  2 Kd  1 ITC

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 5 hits for monomerid = 87055   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Aurora kinase A (Homo sapiens (Human))	BDBM87055 (Bisanilinopyrimidine inhibitor, 9 | Bisanilinopyri...) Show SMILES OC(=O)c1ccc(Nc2nccc(Nc3ccccc3C#N)n2)cc1 Show InChI InChI=1S/C18H13N5O2/c19-11-13-3-1-2-4-15(13)22-16-9-10-20-18(23-16)21-14-7-5-12(6-8-14)17(24)25/h1-10H,(H,24,25)(H2,20,21,22,23)	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	43	51	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))	BDBM87055 (Bisanilinopyrimidine inhibitor, 9 | Bisanilinopyri...) Show SMILES OC(=O)c1ccc(Nc2nccc(Nc3ccccc3C#N)n2)cc1 Show InChI InChI=1S/C18H13N5O2/c19-11-13-3-1-2-4-15(13)22-16-9-10-20-18(23-16)21-14-7-5-12(6-8-14)17(24)25/h1-10H,(H,24,25)(H2,20,21,22,23)	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	43	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))	BDBM87055 (Bisanilinopyrimidine inhibitor, 9 | Bisanilinopyri...) Show SMILES OC(=O)c1ccc(Nc2nccc(Nc3ccccc3C#N)n2)cc1 Show InChI InChI=1S/C18H13N5O2/c19-11-13-3-1-2-4-15(13)22-16-9-10-20-18(23-16)21-14-7-5-12(6-8-14)17(24)25/h1-10H,(H,24,25)(H2,20,21,22,23)	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	43	51	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))	BDBM87055 (Bisanilinopyrimidine inhibitor, 9 | Bisanilinopyri...) Show SMILES OC(=O)c1ccc(Nc2nccc(Nc3ccccc3C#N)n2)cc1 Show InChI InChI=1S/C18H13N5O2/c19-11-13-3-1-2-4-15(13)22-16-9-10-20-18(23-16)21-14-7-5-12(6-8-14)17(24)25/h1-10H,(H,24,25)(H2,20,21,22,23)	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	43	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))	BDBM87055 (Bisanilinopyrimidine inhibitor, 9 | Bisanilinopyri...) Show SMILES OC(=O)c1ccc(Nc2nccc(Nc3ccccc3C#N)n2)cc1 Show InChI InChI=1S/C18H13N5O2/c19-11-13-3-1-2-4-15(13)22-16-9-10-20-18(23-16)21-14-7-5-12(6-8-14)17(24)25/h1-10H,(H,24,25)(H2,20,21,22,23)	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	43	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)

Activity Spreadsheet -- ITC Data from BindingDB

Found 1 hit for monomerid = 87055

Cell (A)	Syringe (B)	Cell Links	Syringe Links	Cell + Syr Links	ΔG° kcal/mole	-TΔS° kcal/mole	ΔH° kcal/mole	log K	pH	Temp °C
Serine/threonine-protein kinase Aurora-A (Homo sapiens (Human))	BDBM87055 (Bisanilinopyrimidine inhibitor, 9 | Bisanilinopyri...)	DrugBank GoogleScholar KEGG PDB	PC cid PC sid PDB		n/a	-6.20	-16.0	n/a	7.40	25
Moffitt Cancer Center and Research Institute					ACS Chem Biol 7: 698-706 (2012)