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Bisanilinopyrimidine inhibitor, 3

E3L003791
Internal ID: BDB003791
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB003791/BDB003791.sdf
Basic Properties
Compound ID
E3L003791
Internal ID
BDB003791
Molecular formula
C24H20N4O2
Molecular weight
396.450000
Exact mass
396.158626
XLogP
5.2528
TPSA
87.1400
HBA / HBD
5 / 3
Rotatable bonds
7
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 149.00000000 nM
1 activity record(s) imported
InChIKey
SEYJAOXPGQWHKZ-UHFFFAOYSA-N
SMILES
O=C(O)c1ccc(Nc2nccc(Nc3ccccc3Cc3ccccc3)n2)cc1
Aliases
BDBM87049 (preferred) Bisanilinopyrimidine inhibitor, 3 (source_name) BDBM87049 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O14965 AURKA;AIK;AIRK1;ARK1;AURA;AYK1;BTAK;IAK1;STK15;STK6
Aurora kinase A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM87049 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM87049 Open - 10.1021/cb200508b PMID: 22248356
PubChem CID91899096 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1ccc(Nc2nccc(Nc3ccccc3Cc3ccccc3)n2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003791/BDB003791.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003791/BDB003791.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003791/BDB003791.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003791/BDB003791.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003791/BDB003791.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM87049 IC50 149 nM Moderate DOI: 10.1021/cb200508b
PMID: 22248356 		1