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BDBM116804

E3L004974
Internal ID: BDB004974
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004974/BDB004974.sdf
Basic Properties
Compound ID
E3L004974
Internal ID
BDB004974
Molecular formula
C23H19F3N6O
Molecular weight
452.440000
Exact mass
452.157244
XLogP
5.0592
TPSA
105.8200
HBA / HBD
6 / 3
Rotatable bonds
6
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 0.31000000 nM
1 activity record(s) imported
InChIKey
KXEUNUNXKXUREW-UHFFFAOYSA-N
SMILES
CC(Nc1ncnc2c(C(N)=O)cccc12)c1cccc(Nc2cc(C(F)(F)F)ccn2)c1
Aliases
BDBM116804 (preferred) 4-[1-[3-[[4-(Trifluoromethyl)pyridin-2-yl]amino]phenyl]ethylamino]quinazoline-8-carboxamide (source_name) BDBM116804 (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:BDBM116804 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116804 Open - 10.7270/Q21G0JZX
PubChem CID66763180 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(Nc1ncnc2c(C(N)=O)cccc12)c1cccc(Nc2cc(C(F)(F)F)ccn2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004974/BDB004974.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004974/BDB004974.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004974/BDB004974.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004974/BDB004974.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004974/BDB004974.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116804 IC50 0.31 nM Very high DOI: 10.7270/Q21G0JZX 1