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BDBM50479522

E3L057597
Internal ID: BDB057597
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB057597/BDB057597.sdf
Basic Properties
Compound ID
E3L057597
Internal ID
BDB057597
Molecular formula
C21H23N5O4
Molecular weight
409.446000
Exact mass
409.175004
XLogP
3.4422
TPSA
109.8600
HBA / HBD
7 / 3
Rotatable bonds
8
Heavy atoms / rings
30 / 3
Activity summary
IC50 unknown 960.00000000 nM
1 activity record(s) imported
InChIKey
GGVCVEDOKZBUDA-WSDLNYQXSA-N
SMILES
COc1ccc(/C=N/Nc2[nH]nc(C)c2C(=O)Nc2ccc(OC)c(OC)c2)cc1
Aliases
BDBM50479522 (preferred) N-(3,4-dimethoxyphenyl)-3-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-5-methyl-1H-pyrazole-4-carboxamide (source_name) BDBM50479522 (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:BDBM50479522 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50479522 Open - 10.1021/jm801270e PMID: 19140666
PubChem CID25224191 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)Nc2ccc(OC)c(OC)c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057597/BDB057597.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057597/BDB057597.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057597/BDB057597.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057597/BDB057597.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057597/BDB057597.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50479522 IC50 960 nM Moderate DOI: 10.1021/jm801270e
PMID: 19140666 		1