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BDBM50307553

E3L051745
Internal ID: BDB051745
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB051745/BDB051745.sdf
Basic Properties
Compound ID
E3L051745
Internal ID
BDB051745
Molecular formula
C22H24N6O2
Molecular weight
404.474000
Exact mass
404.196074
XLogP
2.8899
TPSA
107.9500
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 2312.00000000 nM
1 activity record(s) imported
InChIKey
XBIWTDZZJVRIIX-UHFFFAOYSA-N
SMILES
COc1ccc(-n2nc(C(N)=O)c3c2-c2nc(NC4CCCC4)ncc2CC3)cc1
Aliases
BDBM50307553 (preferred) 8-(Cyclopentylamino)-1-(4-methoxyphenyl)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide (source_name) BDBM50307553 (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:BDBM50307553 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50307553 Open - 10.1021/jm901710h PMID: 20141146
PubChem CID45139611 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(-n2nc(C(N)=O)c3c2-c2nc(NC4CCCC4)ncc2CC3)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051745/BDB051745.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051745/BDB051745.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051745/BDB051745.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051745/BDB051745.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051745/BDB051745.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50307553 IC50 2312 nM Low DOI: 10.1021/jm901710h
PMID: 20141146 		1