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BDBM50517890

E3L058834
Internal ID: BDB058834
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB058834/BDB058834.sdf
Basic Properties
Compound ID
E3L058834
Internal ID
BDB058834
Molecular formula
C17H12F2N4O2
Molecular weight
342.305000
Exact mass
342.092832
XLogP
3.9402
TPSA
87.1400
HBA / HBD
5 / 3
Rotatable bonds
5
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 0.80000000 nM
1 activity record(s) imported
InChIKey
VCVQJAVWZNQILI-UHFFFAOYSA-N
SMILES
O=C(O)c1ccc(Nc2ncc(F)c(Nc3ccccc3F)n2)cc1
Aliases
BDBM50517890 (preferred) 4-[[5-Fluoro-4-(2-fluoroanilino)pyrimidin-2-yl]amino]benzoic acid (source_name) BDBM50517890 (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:BDBM50517890 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50517890 Open - 10.1021/acs.jmedchem.7b01788 PMID: 29400967
PubChem CID155510791 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(Nc3ccccc3F)n2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058834/BDB058834.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058834/BDB058834.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058834/BDB058834.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058834/BDB058834.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058834/BDB058834.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50517890 IC50 0.8 nM Very high DOI: 10.1021/acs.jmedchem.7b01788
PMID: 29400967 		1