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BDBM387207

E3L017349
Internal ID: BDB017349
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB017349/BDB017349.sdf
Basic Properties
Compound ID
E3L017349
Internal ID
BDB017349
Molecular formula
C22H16N6O2
Molecular weight
396.410000
Exact mass
396.133474
XLogP
3.7953
TPSA
115.5600
HBA / HBD
5 / 4
Rotatable bonds
4
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 55.00000000 nM
1 activity record(s) imported
InChIKey
VYEGWHUFVBJVGI-UHFFFAOYSA-N
SMILES
O=C(Nc1ccc(Nc2ccnc3[nH]c(=O)c4n[nH]cc4c23)cc1)c1ccccc1
Aliases
BDBM387207 (preferred) N-(4-(4-oxo-4,5-dihydro-2H-pyrazolo[3,4-c][1,8]naphthyridin-9-ylamino)phenyl)benzamide (source_name) BDBM387207 (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:BDBM387207 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM387207 Open - 10.7270/Q2SB482X
PubChem CID58564268 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)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017349/BDB017349.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017349/BDB017349.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017349/BDB017349.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017349/BDB017349.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017349/BDB017349.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM387207 IC50 55 nM High DOI: 10.7270/Q2SB482X 1