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BDBM167508

E3L007315
Internal ID: BDB007315
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB007315/BDB007315.sdf
Basic Properties
Compound ID
E3L007315
Internal ID
BDB007315
Molecular formula
C23H19N5O2
Molecular weight
397.438000
Exact mass
397.153875
XLogP
4.6428
TPSA
95.6900
HBA / HBD
5 / 3
Rotatable bonds
3
Heavy atoms / rings
30 / 6
Activity summary
IC50 unknown 23.00000000 nM
1 activity record(s) imported
InChIKey
MTPMSKFDRZNUFI-UHFFFAOYSA-N
SMILES
O=C1CCCC2=C1C(c1cccc(Oc3nc4ccccc4[nH]3)c1)c1c[nH]nc1N2
Aliases
BDBM167508 (preferred) 4-[3-(1H-benzimidazol-2-yloxy)phenyl]-1,4,6,7,8,9-hexahydropyrazolo[5,4-b]quinolin-5-one (source_name) BDBM167508 (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:BDBM167508 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM167508 Open - 10.7270/Q2H993X4
PubChem CID136643780 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCCC2=C1C(c1cccc(Oc3nc4ccccc4[nH]3)c1)c1c[nH]nc1N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007315/BDB007315.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007315/BDB007315.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007315/BDB007315.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007315/BDB007315.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007315/BDB007315.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM167508 IC50 23 nM High DOI: 10.7270/Q2H993X4 1