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BDBM50198070

E3L048266
Internal ID: BDB048266
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB048266/BDB048266.sdf
Basic Properties
Compound ID
E3L048266
Internal ID
BDB048266
Molecular formula
C15H9F3N4O
Molecular weight
318.258000
Exact mass
318.072846
XLogP
3.2139
TPSA
66.4700
HBA / HBD
2 / 2
Rotatable bonds
1
Heavy atoms / rings
23 / 4
Activity summary
IC50 > 70000.00000000 nM
1 activity record(s) imported
InChIKey
KMPIBHAAGGIJEX-UHFFFAOYSA-N
SMILES
O=c1[nH]c2ccccc2n1-c1nc2cc(C(F)(F)F)ccc2[nH]1
Aliases
BDBM50198070 (preferred) 3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-one (source_name) BDBM50198070 (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:BDBM50198070 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50198070 Open - 10.1021/acs.jmedchem.6b00709 PMID: 27391133
PubChem CID134136561 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]c2ccccc2n1-c1nc2cc(C(F)(F)F)ccc2[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048266/BDB048266.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048266/BDB048266.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048266/BDB048266.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048266/BDB048266.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048266/BDB048266.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50198070 IC50 >70000 nM Low DOI: 10.1021/acs.jmedchem.6b00709
PMID: 27391133 		1