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BDBM50318099

E3L052425
Internal ID: BDB052425
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB052425/BDB052425.sdf
Basic Properties
Compound ID
E3L052425
Internal ID
BDB052425
Molecular formula
C23H27N7O
Molecular weight
417.517000
Exact mass
417.227708
XLogP
2.7671
TPSA
101.9600
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 2848.00000000 nM
1 activity record(s) imported
InChIKey
ABDGGOBNHQMXIJ-UHFFFAOYSA-N
SMILES
NC(=O)c1nn(CCN2CCCCC2)c2c1CCc1cnc(Nc3ccccc3)nc1-2
Aliases
BDBM50318099 (preferred) 8-Anilino-1-(2-piperidin-1-ylethyl)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide (source_name) BDBM50318099 (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:BDBM50318099 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50318099 Open - 10.1021/jm901713n PMID: 20397705
PubChem CID46223797 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1nn(CCN2CCCCC2)c2c1CCc1cnc(Nc3ccccc3)nc1-2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052425/BDB052425.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052425/BDB052425.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052425/BDB052425.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052425/BDB052425.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052425/BDB052425.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50318099 IC50 2848 nM Low DOI: 10.1021/jm901713n
PMID: 20397705 		1