< Back to small molecule database

BDBM387206

E3L017348
Internal ID: BDB017348
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB017348/BDB017348.sdf
Basic Properties
Compound ID
E3L017348
Internal ID
BDB017348
Molecular formula
C23H14F4N6O2
Molecular weight
482.397000
Exact mass
482.111437
XLogP
4.9532
TPSA
115.5600
HBA / HBD
5 / 4
Rotatable bonds
4
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 5.50000000 nM
1 activity record(s) imported
InChIKey
XZHSJCWSRLXWDA-UHFFFAOYSA-N
SMILES
O=C(Nc1ccc(Nc2ccnc3[nH]c(=O)c4n[nH]cc4c23)cc1)c1ccc(F)cc1C(F)(F)F
Aliases
BDBM387206 (preferred) 4-fluoro-N-[4-[(4-oxo-3,5-dihydropyrazolo[3,4-c][1,8]naphthyridin-9-yl)amino]phenyl]-2-(trifluoromethyl)benzamide (source_name) BDBM387206 (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:BDBM387206 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM387206 Open - 10.7270/Q2SB482X
PubChem CID46700752 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1ccc(Nc2ccnc3[nH]c(=O)c4n[nH]cc4c23)cc1)c1ccc(F)cc1C(F)(F)F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017348/BDB017348.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017348/BDB017348.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017348/BDB017348.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017348/BDB017348.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017348/BDB017348.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM387206 IC50 5.5 nM Very high DOI: 10.7270/Q2SB482X 1