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BDBM50479513

E3L057588
Internal ID: BDB057588
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB057588/BDB057588.sdf
Basic Properties
Compound ID
E3L057588
Internal ID
BDB057588
Molecular formula
C22H24N6O3
Molecular weight
420.473000
Exact mass
420.190989
XLogP
3.0611
TPSA
120.5000
HBA / HBD
6 / 4
Rotatable bonds
8
Heavy atoms / rings
31 / 3
Activity summary
IC50 unknown 1746.00000000 nM
1 activity record(s) imported
InChIKey
ZJLVBWVUNPHJOZ-ZMOGYAJESA-N
SMILES
COc1ccc(/C=N/Nc2[nH]nc(C)c2C(=O)NCc2cccc(NC(C)=O)c2)cc1
Aliases
BDBM50479513 (preferred) N-[(3-acetamidophenyl)methyl]-3-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-5-methyl-1H-pyrazole-4-carboxamide (source_name) BDBM50479513 (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:BDBM50479513 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50479513 Open - 10.1021/jm801270e PMID: 19140666
PubChem CID25224083 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(/C=N/Nc2[nH]nc(C)c2C(=O)NCc2cccc(NC(C)=O)c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057588/BDB057588.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057588/BDB057588.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057588/BDB057588.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057588/BDB057588.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057588/BDB057588.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50479513 IC50 1746 nM Low DOI: 10.1021/jm801270e
PMID: 19140666 		1