< Back to small molecule database

BDBM50310607

E3L051879
Internal ID: BDB051879
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB051879/BDB051879.sdf
Basic Properties
Compound ID
E3L051879
Internal ID
BDB051879
Molecular formula
C21H17ClN6S
Molecular weight
420.929000
Exact mass
420.092393
XLogP
5.6192
TPSA
78.5200
HBA / HBD
6 / 3
Rotatable bonds
6
Heavy atoms / rings
29 / 5
Activity summary
IC50 unknown 28.00000000 nM
1 activity record(s) imported
InChIKey
CASBQOFMGDRBRG-UHFFFAOYSA-N
SMILES
Clc1ccc2nc(Nc3ccc(CCNc4ncnc5ccsc45)cc3)[nH]c2c1
Aliases
BDBM50310607 (preferred) N-(4-(5-chloro-1H-benzo[d]imidazol-2-ylamino)phenethyl)thieno[3,2-d]pyrimidin-4-amine (source_name) BDBM50310607 (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:BDBM50310607 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50310607 Open - 10.1016/j.bmcl.2009.07.016 PMID: 19646866
PubChem CID46883136 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Clc1ccc2nc(Nc3ccc(CCNc4ncnc5ccsc45)cc3)[nH]c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051879/BDB051879.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051879/BDB051879.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051879/BDB051879.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051879/BDB051879.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051879/BDB051879.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50310607 IC50 28 nM High DOI: 10.1016/j.bmcl.2009.07.016
PMID: 19646866 		1