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BDBM50310619

E3L051883
Internal ID: BDB051883
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB051883/BDB051883.sdf
Basic Properties
Compound ID
E3L051883
Internal ID
BDB051883
Molecular formula
C18H15N7S2
Molecular weight
393.501000
Exact mass
393.083035
XLogP
4.4223
TPSA
91.4100
HBA / HBD
8 / 3
Rotatable bonds
6
Heavy atoms / rings
27 / 5
Activity summary
IC50 unknown 1400.00000000 nM
1 activity record(s) imported
InChIKey
CPSQBCZJMZEPOE-UHFFFAOYSA-N
SMILES
c1ccc2[nH]c(Nc3ncc(CCNc4ncnc5ccsc45)s3)nc2c1
Aliases
BDBM50310619 (preferred) N-(2-(2-(1H-benzo[d]imidazol-2-ylamino)thiazol-5-yl)ethyl)thieno[3,2-d]pyrimidin-4-amine (source_name) BDBM50310619 (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:BDBM50310619 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50310619 Open - 10.1016/j.bmcl.2009.07.016 PMID: 19646866
PubChem CID46883054 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready c1ccc2[nH]c(Nc3ncc(CCNc4ncnc5ccsc45)s3)nc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051883/BDB051883.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051883/BDB051883.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051883/BDB051883.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051883/BDB051883.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051883/BDB051883.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50310619 IC50 1400 nM Low DOI: 10.1016/j.bmcl.2009.07.016
PMID: 19646866 		1