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BDBM116402

E3L004616
Internal ID: BDB004616
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004616/BDB004616.sdf
Basic Properties
Compound ID
E3L004616
Internal ID
BDB004616
Molecular formula
C18H14ClF3N4O2
Molecular weight
410.783000
Exact mass
410.075738
XLogP
4.0216
TPSA
90.1300
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
28 / 3
Activity summary
IC50 unknown 378.00000000 nM
1 activity record(s) imported
InChIKey
LYVAUQAZKOULMJ-UHFFFAOYSA-N
SMILES
COc1cc(C(N)=O)c2ncnc(NCc3ccc(Cl)c(C(F)(F)F)c3)c2c1
Aliases
BDBM116402 (preferred) 4-[[4-Chloro-3-(trifluoromethyl)phenyl]methylamino]-6-methoxyquinazoline-8-carboxamide (source_name) BDBM116402 (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:BDBM116402 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116402 Open - 10.7270/Q21G0JZX
PubChem CID66763526 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(C(N)=O)c2ncnc(NCc3ccc(Cl)c(C(F)(F)F)c3)c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004616/BDB004616.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004616/BDB004616.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004616/BDB004616.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004616/BDB004616.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004616/BDB004616.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116402 IC50 378 nM Moderate DOI: 10.7270/Q21G0JZX 1