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BDBM50307512

E3L051704
Internal ID: BDB051704
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB051704/BDB051704.sdf
Basic Properties
Compound ID
E3L051704
Internal ID
BDB051704
Molecular formula
C23H26N6O2
Molecular weight
418.501000
Exact mass
418.211724
XLogP
3.3618
TPSA
96.1700
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 4564.00000000 nM
1 activity record(s) imported
InChIKey
PYNNKMHZEUWQGS-UHFFFAOYSA-N
SMILES
Cn1nc(C(=O)N(O)Cc2ccccc2)c2c1-c1nc(NC3CCCC3)ncc1CC2
Aliases
BDBM50307512 (preferred) N-Benzyl-8-(cyclopentylamino)-N-hydroxy-1-methyl-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxamide (source_name) BDBM50307512 (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:BDBM50307512 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50307512 Open - 10.1021/jm901710h PMID: 20141146
PubChem CID45139429 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1nc(C(=O)N(O)Cc2ccccc2)c2c1-c1nc(NC3CCCC3)ncc1CC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051704/BDB051704.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051704/BDB051704.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051704/BDB051704.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051704/BDB051704.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051704/BDB051704.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50307512 IC50 4564 nM Low DOI: 10.1021/jm901710h
PMID: 20141146 		1