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BDBM50383825

E3L054657
Internal ID: BDB054657
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB054657/BDB054657.sdf
Basic Properties
Compound ID
E3L054657
Internal ID
BDB054657
Molecular formula
C25H23N3O3
Molecular weight
413.477000
Exact mass
413.173942
XLogP
5.1989
TPSA
65.3800
HBA / HBD
4 / 1
Rotatable bonds
7
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 780.00000000 nM
1 activity record(s) imported
InChIKey
VFXCDBNYCFNJFY-UHFFFAOYSA-N
SMILES
CCOc1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(OC)cc2)cc1
Aliases
BDBM50383825 (preferred) N-(4-ethoxyphenyl)-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide (source_name) BDBM50383825 (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:BDBM50383825 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50383825 Open - 10.1016/j.bmcl.2012.04.066 PMID: 22572580
PubChem CID70687976 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(OC)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054657/BDB054657.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054657/BDB054657.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054657/BDB054657.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054657/BDB054657.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054657/BDB054657.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50383825 IC50 780 nM Moderate DOI: 10.1016/j.bmcl.2012.04.066
PMID: 22572580 		1