< Back to small molecule database

BDBM50479532

E3L057607
Internal ID: BDB057607
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB057607/BDB057607.sdf
Basic Properties
Compound ID
E3L057607
Internal ID
BDB057607
Molecular formula
C21H23N5O2
Molecular weight
377.448000
Exact mass
377.185175
XLogP
3.4449
TPSA
82.6100
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
28 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
XVWYJGPNTXPNDJ-LPYMAVHISA-N
SMILES
COc1ccc(/C=N/Nc2[nH]nc(C)c2C(=O)N(C)Cc2ccccc2)cc1
Aliases
BDBM50479532 (preferred) N-benzyl-3-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-N,5-dimethyl-1H-pyrazole-4-carboxamide (source_name) BDBM50479532 (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:BDBM50479532 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50479532 Open - 10.1021/jm801270e PMID: 19140666
PubChem CID25224081 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)N(C)Cc2ccccc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057607/BDB057607.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057607/BDB057607.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057607/BDB057607.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057607/BDB057607.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057607/BDB057607.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50479532 IC50 >50000 nM Low DOI: 10.1021/jm801270e
PMID: 19140666 		1