< Back to small molecule database

BDBM50425865

E3L055629
Internal ID: BDB055629
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB055629/BDB055629.sdf
Basic Properties
Compound ID
E3L055629
Internal ID
BDB055629
Molecular formula
C23H30Cl2N6O
Molecular weight
477.440000
Exact mass
476.185815
XLogP
4.5740
TPSA
82.1800
HBA / HBD
6 / 3
Rotatable bonds
7
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 30000.00000000 nM
1 activity record(s) imported
InChIKey
PRAFFLMXUBGHGX-UHFFFAOYSA-N
SMILES
CN1CCC(NC(=O)c2cnc(NCc3cc(Cl)ccc3Cl)nc2NC2CCCC2)CC1
Aliases
BDBM50425865 (preferred) 4-(cyclopentylamino)-2-[(2,5-dichlorophenyl)methylamino]-N-(1-methylpiperidin-4-yl)pyrimidine-5-carboxamide (source_name) BDBM50425865 (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:BDBM50425865 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50425865 Open - 10.1016/j.bmcl.2012.12.028 PMID: 23312943
PubChem CID71553012 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCC(NC(=O)c2cnc(NCc3cc(Cl)ccc3Cl)nc2NC2CCCC2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055629/BDB055629.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055629/BDB055629.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055629/BDB055629.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055629/BDB055629.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055629/BDB055629.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50425865 IC50 30000 nM Low DOI: 10.1016/j.bmcl.2012.12.028
PMID: 23312943 		1