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BDBM50307529

E3L051721
Internal ID: BDB051721
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB051721/BDB051721.sdf
Basic Properties
Compound ID
E3L051721
Internal ID
BDB051721
Molecular formula
C17H19F3N6O
Molecular weight
380.374000
Exact mass
380.157244
XLogP
2.4544
TPSA
98.7200
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
27 / 4
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
RMWMYMKOIOFLED-UHFFFAOYSA-N
SMILES
NC(=O)c1nn(CC(F)(F)F)c2c1CCc1cnc(NC3CCCC3)nc1-2
Aliases
BDBM50307529 (preferred) 8-(Cyclopentylamino)-1-(2,2,2-trifluoroethyl)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide (source_name) BDBM50307529 (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:BDBM50307529 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50307529 Open - 10.1021/jm901710h PMID: 20141146
PubChem CID45139614 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1nn(CC(F)(F)F)c2c1CCc1cnc(NC3CCCC3)nc1-2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051721/BDB051721.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051721/BDB051721.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051721/BDB051721.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051721/BDB051721.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051721/BDB051721.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50307529 IC50 >10000 nM Low DOI: 10.1021/jm901710h
PMID: 20141146 		1