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BDBM116504

E3L004717
Internal ID: BDB004717
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004717/BDB004717.sdf
Basic Properties
Compound ID
E3L004717
Internal ID
BDB004717
Molecular formula
C20H20F3N5O
Molecular weight
403.408000
Exact mass
403.161995
XLogP
3.4623
TPSA
84.1400
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
29 / 3
Activity summary
IC50 unknown 1000.00000000 nM
1 activity record(s) imported
InChIKey
ZJDZJPZEQDNRHD-UHFFFAOYSA-N
SMILES
CN(C)CC(Nc1ncnc2c(C(N)=O)cccc12)c1ccc(C(F)(F)F)cc1
Aliases
BDBM116504 (preferred) 4-[[2-(Dimethylamino)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]quinazoline-8-carboxamide (source_name) BDBM116504 (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:BDBM116504 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116504 Open - 10.7270/Q21G0JZX
PubChem CID46869312 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)CC(Nc1ncnc2c(C(N)=O)cccc12)c1ccc(C(F)(F)F)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004717/BDB004717.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004717/BDB004717.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004717/BDB004717.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004717/BDB004717.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004717/BDB004717.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116504 IC50 1000 nM Moderate DOI: 10.7270/Q21G0JZX 1