< Back to small molecule database

BDBM50389232

E3L054867
Internal ID: BDB054867
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB054867/BDB054867.sdf
Basic Properties
Compound ID
E3L054867
Internal ID
BDB054867
Molecular formula
C25H30N6O3
Molecular weight
462.554000
Exact mass
462.237939
XLogP
3.3269
TPSA
102.5900
HBA / HBD
6 / 3
Rotatable bonds
7
Heavy atoms / rings
34 / 4
Activity summary
IC50 > 1000.00000000 nM
1 activity record(s) imported
InChIKey
HFXKSCMJQILIDT-UHFFFAOYSA-N
SMILES
CCOC(=O)NCc1ccc(-c2cc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)[nH]n2)cc1
Aliases
BDBM50389232 (preferred) ethyl N-[[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate (source_name) BDBM50389232 (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:BDBM50389232 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50389232 Open - 10.1016/j.bmcl.2012.05.116 PMID: 22726931
PubChem CID70654694 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)NCc1ccc(-c2cc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)[nH]n2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054867/BDB054867.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054867/BDB054867.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054867/BDB054867.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054867/BDB054867.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054867/BDB054867.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50389232 IC50 >1000 nM Moderate DOI: 10.1016/j.bmcl.2012.05.116
PMID: 22726931 		1