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BDBM50307530

E3L051722
Internal ID: BDB051722
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB051722/BDB051722.sdf
Basic Properties
Compound ID
E3L051722
Internal ID
BDB051722
Molecular formula
C21H29N7O
Molecular weight
395.511000
Exact mass
395.243359
XLogP
2.1588
TPSA
101.9600
HBA / HBD
6 / 2
Rotatable bonds
4
Heavy atoms / rings
29 / 5
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
ROSDVEJRVQTUEV-UHFFFAOYSA-N
SMILES
CN1CCC(n2nc(C(N)=O)c3c2-c2nc(NC4CCCC4)ncc2CC3)CC1
Aliases
BDBM50307530 (preferred) 8-(Cyclopentylamino)-1-(1-methylpiperidin-4-yl)-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxamide (source_name) BDBM50307530 (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:BDBM50307530 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50307530 Open - 10.1021/jm901710h PMID: 20141146
PubChem CID45139794 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCC(n2nc(C(N)=O)c3c2-c2nc(NC4CCCC4)ncc2CC3)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051722/BDB051722.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051722/BDB051722.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051722/BDB051722.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051722/BDB051722.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051722/BDB051722.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50307530 IC50 >10000 nM Low DOI: 10.1021/jm901710h
PMID: 20141146 		1