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BDBM50433635

E3L055926
Internal ID: BDB055926
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB055926/BDB055926.sdf
Basic Properties
Compound ID
E3L055926
Internal ID
BDB055926
Molecular formula
C25H16F2N4O2
Molecular weight
442.425000
Exact mass
442.124132
XLogP
5.3504
TPSA
86.8800
HBA / HBD
4 / 3
Rotatable bonds
4
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 2.00000000 nM
1 activity record(s) imported
InChIKey
BPQKNCMYCHBDMJ-UHFFFAOYSA-N
SMILES
O=C(Nc1ccc(Nc2ccnc3[nH]c(=O)c4ccccc4c23)cc1)c1ccc(F)cc1F
Aliases
BDBM50433635 (preferred) 2,4-difluoro-N-[4-[(6-oxo-5H-benzo[c][1,8]naphthyridin-1-yl)amino]phenyl]benzamide (source_name) BDBM50433635 (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:BDBM50433635 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50433635 Open - 10.1016/j.bmcl.2013.03.008 PMID: 23570792
PubChem CID44207547 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)c4ccccc4c23)cc1)c1ccc(F)cc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055926/BDB055926.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055926/BDB055926.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055926/BDB055926.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055926/BDB055926.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055926/BDB055926.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50433635 IC50 2 nM Very high DOI: 10.1016/j.bmcl.2013.03.008
PMID: 23570792 		1