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BDBM26311

E3L000903
Internal ID: BDB000903
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB000903/BDB000903.sdf
Basic Properties
Compound ID
E3L000903
Internal ID
BDB000903
Molecular formula
C22H18F3N5OS
Molecular weight
457.481000
Exact mass
457.118416
XLogP
6.0087
TPSA
78.9400
HBA / HBD
5 / 3
Rotatable bonds
6
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 1200.00000000 nM
1 activity record(s) imported
InChIKey
UZICNABHDZJWBD-UHFFFAOYSA-N
SMILES
O=C(Nc1ccc(CCNc2ncnc3ccsc23)cc1)Nc1cccc(C(F)(F)F)c1
Aliases
BDBM26311 (preferred) 3-[4-(2-{Thieno[3,2-d]pyrimidin-4-ylamino}ethyl)phenyl]-1-[3-(trifluoromethyl)phenyl]urea (source_name) BDBM26311 (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:BDBM26311 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM26311 Open - 10.1021/jm8012129 PMID: 19320489
PubChem CID25138099 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1ccc(CCNc2ncnc3ccsc23)cc1)Nc1cccc(C(F)(F)F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000903/BDB000903.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000903/BDB000903.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000903/BDB000903.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000903/BDB000903.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000903/BDB000903.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM26311 IC50 1200 nM Low DOI: 10.1021/jm8012129
PMID: 19320489 		1