BDBM31836 2,4-Bisanilinopyrimidine, 9

SMILES: CC(=O)N1CCN(CC1)C(=O)Cc1ccc(Nc2ncc(F)c(Nc3ccc(cc3)C(=O)Nc3ccccc3Cl)n2)cc1

InChI Key: InChIKey=GAAHSFKFIMENOG-UHFFFAOYSA-N

Data: 2 IC50

PDB links: 1 PDB ID matches this monomer. 1 PDB ID contains this monomer as substructures. 1 PDB ID contains inhibitors having a similarity of 90% to 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 2 hits for monomerid = 31836   

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 B (Homo sapiens (Human))	BDBM31836 (2,4-Bisanilinopyrimidine, 9) Show SMILES CC(=O)N1CCN(CC1)C(=O)Cc1ccc(Nc2ncc(F)c(Nc3ccc(cc3)C(=O)Nc3ccccc3Cl)n2)cc1 Show InChI InChI=1S/C31H29ClFN7O3/c1-20(41)39-14-16-40(17-15-39)28(42)18-21-6-10-24(11-7-21)36-31-34-19-26(33)29(38-31)35-23-12-8-22(9-13-23)30(43)37-27-5-3-2-4-25(27)32/h2-13,19H,14-18H2,1H3,(H,37,43)(H2,34,35,36,38)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	3.70E+3	n/a	n/a	n/a	n/a	7.5	22
Genentech					Assay Description Aurora kinase was assayed in ELISA format using a GST fusion of the N-terminus of Histone H3 as substrate. Plates were coated with substrate, and the...				J Med Chem 52: 3300-7 (2009) Article DOI: 10.1021/jm9000314 BindingDB Entry DOI: 10.7270/Q2M90706
					More data for this Ligand-Target Pair
Aurora kinase A (Homo sapiens (Human))	BDBM31836 (2,4-Bisanilinopyrimidine, 9) Show SMILES CC(=O)N1CCN(CC1)C(=O)Cc1ccc(Nc2ncc(F)c(Nc3ccc(cc3)C(=O)Nc3ccccc3Cl)n2)cc1 Show InChI InChI=1S/C31H29ClFN7O3/c1-20(41)39-14-16-40(17-15-39)28(42)18-21-6-10-24(11-7-21)36-31-34-19-26(33)29(38-31)35-23-12-8-22(9-13-23)30(43)37-27-5-3-2-4-25(27)32/h2-13,19H,14-18H2,1H3,(H,37,43)(H2,34,35,36,38)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	n/a	n/a	4.30	n/a	n/a	n/a	n/a	7.5	22
Genentech					Assay Description Aurora kinase was assayed in ELISA format using a GST fusion of the N-terminus of Histone H3 as substrate. Plates were coated with substrate, and the...				J Med Chem 52: 3300-7 (2009) Article DOI: 10.1021/jm9000314 BindingDB Entry DOI: 10.7270/Q2M90706
					More data for this Ligand-Target Pair				3D Structure (crystal)