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BDBM50307526

E3L051718
Internal ID: BDB051718
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB051718/BDB051718.sdf
Basic Properties
Compound ID
E3L051718
Internal ID
BDB051718
Molecular formula
C21H29N7O
Molecular weight
395.511000
Exact mass
395.243359
XLogP
1.7178
TPSA
79.1800
HBA / HBD
6 / 1
Rotatable bonds
3
Heavy atoms / rings
29 / 5
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
ATQAEYOXBHLKNV-UHFFFAOYSA-N
SMILES
CN1CCN(C(=O)c2nn(C)c3c2CCc2cnc(NC4CCCC4)nc2-3)CC1
Aliases
BDBM50307526 (preferred) [8-(Cyclopentylamino)-1-methyl-4,5-dihydro-1H-pyrazolo[4,3-h]quinazolin-3-yl](4-methylpiperazin-1-yl)methanone (source_name) BDBM50307526 (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:BDBM50307526 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50307526 Open - 10.1021/jm901710h PMID: 20141146
PubChem CID45139426 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(C(=O)c2nn(C)c3c2CCc2cnc(NC4CCCC4)nc2-3)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051718/BDB051718.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051718/BDB051718.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051718/BDB051718.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051718/BDB051718.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051718/BDB051718.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50307526 IC50 >10000 nM Low DOI: 10.1021/jm901710h
PMID: 20141146 		1