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BDBM50224750

E3L048901
Internal ID: BDB048901
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB048901/BDB048901.sdf
Basic Properties
Compound ID
E3L048901
Internal ID
BDB048901
Molecular formula
C15H13F3N4
Molecular weight
306.291000
Exact mass
306.109231
XLogP
3.7097
TPSA
44.8100
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 740.00000000 nM
1 activity record(s) imported
InChIKey
WGRWYEJKUYJJOR-UHFFFAOYSA-N
SMILES
CN(C)c1ccc(-c2nc3ncc(C(F)(F)F)cc3[nH]2)cc1
Aliases
BDBM50224750 (preferred) N,N-dimethyl-4-(6-(trifluoromethyl)-3H-imidazo[4,5-b]pyridin-2-yl)benzenamine (source_name) BDBM50224750 (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:BDBM50224750 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50224750 Open - 10.1016/j.bmcl.2007.09.076 PMID: 17933533
PubChem CID44433684 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)c1ccc(-c2nc3ncc(C(F)(F)F)cc3[nH]2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048901/BDB048901.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048901/BDB048901.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048901/BDB048901.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048901/BDB048901.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048901/BDB048901.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50224750 IC50 740 nM Moderate DOI: 10.1016/j.bmcl.2007.09.076
PMID: 17933533 		1