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BDBM167513

E3L007320
Internal ID: BDB007320
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB007320/BDB007320.sdf
Basic Properties
Compound ID
E3L007320
Internal ID
BDB007320
Molecular formula
C25H23N5O2
Molecular weight
425.492000
Exact mass
425.185175
XLogP
5.2789
TPSA
95.6900
HBA / HBD
5 / 3
Rotatable bonds
3
Heavy atoms / rings
32 / 6
Activity summary
IC50 unknown 22.00000000 nM
1 activity record(s) imported
InChIKey
NNZRYGISYKGSCW-UHFFFAOYSA-N
SMILES
CC1(C)CC(=O)C2=C(C1)Nc1n[nH]cc1C2c1cccc(Oc2nc3ccccc3[nH]2)c1
Aliases
BDBM167513 (preferred) 4-[3-(1H-benzimidazol-2-yloxy)phenyl]-7,7-dimethyl-4,6,8,9-tetrahydro-1H-pyrazolo[5,4-b]quinolin-5-one (source_name) BDBM167513 (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:BDBM167513 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM167513 Open - 10.7270/Q2H993X4
PubChem CID136643782 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(C)CC(=O)C2=C(C1)Nc1n[nH]cc1C2c1cccc(Oc2nc3ccccc3[nH]2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007320/BDB007320.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007320/BDB007320.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007320/BDB007320.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007320/BDB007320.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007320/BDB007320.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM167513 IC50 22 nM High DOI: 10.7270/Q2H993X4 1