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BDBM26310

E3L000902
Internal ID: BDB000902
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB000902/BDB000902.sdf
Basic Properties
Compound ID
E3L000902
Internal ID
BDB000902
Molecular formula
C22H17F3N4OS
Molecular weight
442.466000
Exact mass
442.107517
XLogP
5.6170
TPSA
66.9100
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
31 / 4
Activity summary
IC50 > 20000.00000000 nM
1 activity record(s) imported
InChIKey
JMCRLXRZTYCGFU-UHFFFAOYSA-N
SMILES
O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(CCNc2ncnc3ccsc23)cc1
Aliases
BDBM26310 (preferred) 4-(2-{thieno[3,2-d]pyrimidin-4-ylamino}ethyl)-N-[3-(trifluoromethyl)phenyl]benzamide (source_name) BDBM26310 (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:BDBM26310 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM26310 Open - 10.1021/jm8012129 PMID: 19320489
PubChem CID25138098 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)c1ccc(CCNc2ncnc3ccsc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000902/BDB000902.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000902/BDB000902.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000902/BDB000902.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000902/BDB000902.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000902/BDB000902.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM26310 IC50 >20000 nM Low DOI: 10.1021/jm8012129
PMID: 19320489 		1