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BDBM116420

E3L004634
Internal ID: BDB004634
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004634/BDB004634.sdf
Basic Properties
Compound ID
E3L004634
Internal ID
BDB004634
Molecular formula
C17H13F3N4O2
Molecular weight
362.311000
Exact mass
362.099060
XLogP
3.0652
TPSA
101.1300
HBA / HBD
5 / 3
Rotatable bonds
4
Heavy atoms / rings
26 / 3
Activity summary
IC50 unknown 0.32000000 nM
1 activity record(s) imported
InChIKey
ORMLOSONIQIDBI-UHFFFAOYSA-N
SMILES
NC(=O)c1cc(O)cc2c(NCc3ccc(C(F)(F)F)cc3)ncnc12
Aliases
BDBM116420 (preferred) 6-Hydroxy-4-(4-trifluoromethyl-benzylamino)-quinazoline-8-carboxylic acid amide (source_name) BDBM116420 (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:BDBM116420 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116420 Open - 10.7270/Q21G0JZX
PubChem CID66763832 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cc(O)cc2c(NCc3ccc(C(F)(F)F)cc3)ncnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004634/BDB004634.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004634/BDB004634.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004634/BDB004634.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004634/BDB004634.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004634/BDB004634.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116420 IC50 0.32 nM Very high DOI: 10.7270/Q21G0JZX 1