< Back to small molecule database

BDBM167509

E3L007316
Internal ID: BDB007316
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB007316/BDB007316.sdf
Basic Properties
Compound ID
E3L007316
Internal ID
BDB007316
Molecular formula
C22H18N6O2
Molecular weight
398.426000
Exact mass
398.149124
XLogP
3.0621
TPSA
107.7200
HBA / HBD
6 / 4
Rotatable bonds
3
Heavy atoms / rings
30 / 6
Activity summary
IC50 unknown 109.00000000 nM
1 activity record(s) imported
InChIKey
KBNSMUBNIUALHR-UHFFFAOYSA-N
SMILES
O=C1CNCC2=C1C(c1cccc(Oc3nc4ccccc4[nH]3)c1)c1c[nH]nc1N2
Aliases
BDBM167509 (preferred) 4-[3-(1H-benzimidazol-2-yloxy)phenyl]-1,4,6,7,8,9-hexahydropyrazolo[5,4-b][1,7]naphthyridin-5-one (source_name) BDBM167509 (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:BDBM167509 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM167509 Open - 10.7270/Q2H993X4
PubChem CID136643781 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CNCC2=C1C(c1cccc(Oc3nc4ccccc4[nH]3)c1)c1c[nH]nc1N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007316/BDB007316.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007316/BDB007316.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007316/BDB007316.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007316/BDB007316.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007316/BDB007316.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM167509 IC50 109 nM Moderate DOI: 10.7270/Q2H993X4 1