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BDBM16011

E3L000229
Internal ID: BDB000229
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB000229/BDB000229.sdf
Basic Properties
Compound ID
E3L000229
Internal ID
BDB000229
Molecular formula
C17H13FN4O2
Molecular weight
324.315000
Exact mass
324.102254
XLogP
3.8011
TPSA
87.1400
HBA / HBD
5 / 3
Rotatable bonds
5
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 11.00000000 nM
2 activity record(s) imported
InChIKey
HBJUFAHIACMPFY-UHFFFAOYSA-N
SMILES
O=C(O)c1ccccc1Nc1nc(Nc2ccccc2)ncc1F
Aliases
BDBM16011 (preferred) 2-{[5-Fluoro-2-(phenylamino)pyrimidin-4-yl]amino}benzoic acid (source_name) BDBM16011 (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:BDBM16011 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM16011 Open - 10.1021/jm300334d; 10.7270/Q2J1020R PMID: 22803810
PubChem CID23647269 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1ccccc1Nc1nc(Nc2ccccc2)ncc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000229/BDB000229.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000229/BDB000229.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000229/BDB000229.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000229/BDB000229.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000229/BDB000229.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM16011 IC50 11 nM High DOI: 10.1021/jm300334d
PMID: 22803810 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM16011 IC50 11 nM High DOI: 10.7270/Q2J1020R 1