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BDBM50310614

E3L051881
Internal ID: BDB051881
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB051881/BDB051881.sdf
Basic Properties
Compound ID
E3L051881
Internal ID
BDB051881
Molecular formula
C21H18N6S
Molecular weight
386.484000
Exact mass
386.131366
XLogP
4.9658
TPSA
78.5200
HBA / HBD
6 / 3
Rotatable bonds
6
Heavy atoms / rings
28 / 5
Activity summary
IC50 unknown 28.00000000 nM
1 activity record(s) imported
InChIKey
NCBGQRJCNZUAKT-UHFFFAOYSA-N
SMILES
c1ccc2[nH]c(Nc3ccc(CCNc4ncnc5ccsc45)cc3)nc2c1
Aliases
BDBM50310614 (preferred) N-(4-(1H-benzo[d]imidazol-2-ylamino)phenethyl)thieno[3,2-d]pyrimidin-4-amine (source_name) BDBM50310614 (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:BDBM50310614 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50310614 Open - 10.1016/j.bmcl.2009.07.016 PMID: 19646866
PubChem CID11523891 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready c1ccc2[nH]c(Nc3ccc(CCNc4ncnc5ccsc45)cc3)nc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051881/BDB051881.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051881/BDB051881.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051881/BDB051881.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051881/BDB051881.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051881/BDB051881.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50310614 IC50 28 nM High DOI: 10.1016/j.bmcl.2009.07.016
PMID: 19646866 		1