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BDBM116491

E3L004704
Internal ID: BDB004704
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004704/BDB004704.sdf
Basic Properties
Compound ID
E3L004704
Internal ID
BDB004704
Molecular formula
C17H13ClF3N5O
Molecular weight
395.772000
Exact mass
395.076072
XLogP
3.5952
TPSA
106.9200
HBA / HBD
5 / 3
Rotatable bonds
4
Heavy atoms / rings
27 / 3
Activity summary
IC50 unknown 4.90000000 nM
1 activity record(s) imported
InChIKey
WGGOYMCUJRCWRJ-UHFFFAOYSA-N
SMILES
NC(=O)c1cc(N)cc2c(NCc3ccc(Cl)c(C(F)(F)F)c3)ncnc12
Aliases
BDBM116491 (preferred) 6-Amino-4-{[4-chloro-3-(trifluoromethyl)benzyl]amino}quinazoline-8-carboxamide (source_name) BDBM116491 (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:BDBM116491 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116491 Open - 10.7270/Q21G0JZX
PubChem CID66763131 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cc(N)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/BDB004704/BDB004704.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004704/BDB004704.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004704/BDB004704.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004704/BDB004704.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004704/BDB004704.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116491 IC50 4.9 nM Very high DOI: 10.7270/Q21G0JZX 1