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BDBM116494

E3L004707
Internal ID: BDB004707
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004707/BDB004707.sdf
Basic Properties
Compound ID
E3L004707
Internal ID
BDB004707
Molecular formula
C24H18ClF3N6O2
Molecular weight
514.895000
Exact mass
514.113186
XLogP
5.6570
TPSA
122.0300
HBA / HBD
5 / 4
Rotatable bonds
6
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 6800.00000000 nM
1 activity record(s) imported
InChIKey
FZSXSUDDTCOEAM-UHFFFAOYSA-N
SMILES
NC(=O)c1cc(NC(=O)Nc2ccccc2)cc2c(NCc3ccc(Cl)c(C(F)(F)F)c3)ncnc12
Aliases
BDBM116494 (preferred) 6-[(Anilinocarbonyl)amino]-4-{[4-chloro-3-(trifluoromethyl)benzyl]amino}quinazoline-8-carboxamide (source_name) BDBM116494 (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:BDBM116494 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116494 Open - 10.7270/Q21G0JZX
PubChem CID66763390 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cc(NC(=O)Nc2ccccc2)cc2c(NCc3ccc(Cl)c(C(F)(F)F)c3)ncnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004707/BDB004707.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004707/BDB004707.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004707/BDB004707.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004707/BDB004707.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004707/BDB004707.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116494 IC50 6800 nM Low DOI: 10.7270/Q21G0JZX 1