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BDBM26315

E3L000905
Internal ID: BDB000905
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB000905/BDB000905.sdf
Basic Properties
Compound ID
E3L000905
Internal ID
BDB000905
Molecular formula
C19H15F3N6OS2
Molecular weight
464.498000
Exact mass
464.070086
XLogP
5.4652
TPSA
91.8300
HBA / HBD
7 / 3
Rotatable bonds
6
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 22.00000000 nM
2 activity record(s) imported
InChIKey
JJHXPDTVQKWKHA-UHFFFAOYSA-N
SMILES
O=C(Nc1cccc(C(F)(F)F)c1)Nc1ncc(CCNc2ncnc3ccsc23)s1
Aliases
BDBM26315 (preferred) 1-{5-[2-(Thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl}-3-[3-(trifluoromethyl)phenyl]urea (source_name) BDBM26315 (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:BDBM26315 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM26315 Open - 10.1016/j.bmcl.2009.07.016; 10.1021/jm8012129 PMID: 19646866; 19320489
PubChem CID24880024 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1cccc(C(F)(F)F)c1)Nc1ncc(CCNc2ncnc3ccsc23)s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000905/BDB000905.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000905/BDB000905.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000905/BDB000905.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000905/BDB000905.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000905/BDB000905.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM26315 IC50 22 nM High DOI: 10.1021/jm8012129
PMID: 19320489 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM26315 IC50 22 nM High DOI: 10.1016/j.bmcl.2009.07.016
PMID: 19646866 		1