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BDBM92800

E3L004025
Internal ID: BDB004025
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004025/BDB004025.sdf
Basic Properties
Compound ID
E3L004025
Internal ID
BDB004025
Molecular formula
C17H12ClFN4O2
Molecular weight
358.760000
Exact mass
358.063282
XLogP
4.4545
TPSA
87.1400
HBA / HBD
5 / 3
Rotatable bonds
5
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 0.80000000 nM
3 activity record(s) imported
InChIKey
BLFRZPJRKJLHGU-UHFFFAOYSA-N
SMILES
O=C(O)c1ccc(Nc2ncc(F)c(Nc3ccccc3Cl)n2)cc1
Aliases
BDBM92800 (preferred) 4-({4-[(2-Chlorophenyl)amino]-5-Fluoropyrimidin-2-Yl}amino)benzoic Acid (source_name) BDBM92800 (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:BDBM92800 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM92800 Open - 10.1021/jm300334d; 10.7270/Q2J1020R PMID: 22803810
PubChem CID56587966 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1ccc(Nc2ncc(F)c(Nc3ccccc3Cl)n2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004025/BDB004025.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004025/BDB004025.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004025/BDB004025.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004025/BDB004025.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004025/BDB004025.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM92800 IC50 0.8 nM Very high DOI: 10.1021/jm300334d
PMID: 22803810 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM92800 IC50 0.8 nM Very high DOI: 10.7270/Q2J1020R 2 source records