< Back to small molecule database

BDBM116322

E3L004539
Internal ID: BDB004539
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004539/BDB004539.sdf
Basic Properties
Compound ID
E3L004539
Internal ID
BDB004539
Molecular formula
C20H20F3N5O2
Molecular weight
419.407000
Exact mass
419.156910
XLogP
3.0872
TPSA
116.1500
HBA / HBD
6 / 3
Rotatable bonds
8
Heavy atoms / rings
30 / 3
Activity summary
IC50 unknown 7600.00000000 nM
1 activity record(s) imported
InChIKey
VKFUNUQPBVSYIZ-UHFFFAOYSA-N
SMILES
NCCCOc1cc(C(N)=O)c2ncnc(NCc3ccc(C(F)(F)F)cc3)c2c1
Aliases
BDBM116322 (preferred) 6-(3-Aminopropoxy)-4-[[4-(trifluoromethyl)phenyl]methylamino]quinazoline-8-carboxamide (source_name) BDBM116322 (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:BDBM116322 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116322 Open - 10.7270/Q21G0JZX
PubChem CID66763461 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NCCCOc1cc(C(N)=O)c2ncnc(NCc3ccc(C(F)(F)F)cc3)c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004539/BDB004539.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004539/BDB004539.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004539/BDB004539.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004539/BDB004539.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004539/BDB004539.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116322 IC50 7600 nM Low DOI: 10.7270/Q21G0JZX 1