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BDBM50318065

E3L052392
Internal ID: BDB052392
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB052392/BDB052392.sdf
Basic Properties
Compound ID
E3L052392
Internal ID
BDB052392
Molecular formula
C23H20N6O2
Molecular weight
412.453000
Exact mass
412.164774
XLogP
3.6105
TPSA
107.9500
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
31 / 5
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
GYDZFEKAOMUPJL-UHFFFAOYSA-N
SMILES
Cn1nc(C(N)=O)c2c1-c1nc(Nc3ccccc3Oc3ccccc3)ncc1CC2
Aliases
BDBM50318065 (preferred) 1-Methyl-8-[(2-phenoxyphenyl)amino]-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxamide (source_name) BDBM50318065 (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:BDBM50318065 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50318065 Open - 10.1021/jm901713n PMID: 20397705
PubChem CID46887105 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1nc(C(N)=O)c2c1-c1nc(Nc3ccccc3Oc3ccccc3)ncc1CC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052392/BDB052392.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052392/BDB052392.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052392/BDB052392.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052392/BDB052392.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052392/BDB052392.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50318065 IC50 >10000 nM Low DOI: 10.1021/jm901713n
PMID: 20397705 		1