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BDBM50097414

E3L045685
Internal ID: BDB045685
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB045685/BDB045685.sdf
Basic Properties
Compound ID
E3L045685
Internal ID
BDB045685
Molecular formula
C25H16ClFN4O2
Molecular weight
458.880000
Exact mass
458.094582
XLogP
5.7289
TPSA
87.4700
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 170.00000000 nM
1 activity record(s) imported
InChIKey
USEFICSVVKKZGA-UHFFFAOYSA-N
SMILES
O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2ccccc2F)=NC3)cc1
Aliases
BDBM50097414 (preferred) 4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid (source_name) BDBM50097414 (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:BDBM50097414 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50097414 Open - 10.1021/ml500409n PMID: 26101564
PubChem CID11655501 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2ccccc2F)=NC3)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045685/BDB045685.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045685/BDB045685.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045685/BDB045685.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045685/BDB045685.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045685/BDB045685.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50097414 IC50 170 nM Moderate DOI: 10.1021/ml500409n
PMID: 26101564 		1