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BDBM50307516

E3L051708
Internal ID: BDB051708
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB051708/BDB051708.sdf
Basic Properties
Compound ID
E3L051708
Internal ID
BDB051708
Molecular formula
C17H22N6O2
Molecular weight
342.403000
Exact mass
342.180424
XLogP
0.8844
TPSA
118.9500
HBA / HBD
6 / 3
Rotatable bonds
5
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 6040.00000000 nM
1 activity record(s) imported
InChIKey
QWTLNMRLRGDLQY-UHFFFAOYSA-N
SMILES
NC(=O)c1nn(CCO)c2c1CCc1cnc(NC3CCCC3)nc1-2
Aliases
BDBM50307516 (preferred) 8-(Cyclopentylamino)-1-(2-hydroxyethyl)-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxamide (source_name) BDBM50307516 (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:BDBM50307516 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50307516 Open - 10.1021/jm901710h PMID: 20141146
PubChem CID45139613 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1nn(CCO)c2c1CCc1cnc(NC3CCCC3)nc1-2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051708/BDB051708.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051708/BDB051708.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051708/BDB051708.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051708/BDB051708.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051708/BDB051708.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50307516 IC50 6040 nM Low DOI: 10.1021/jm901710h
PMID: 20141146 		1