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BDBM23944

E3L000720
Internal ID: BDB000720
Activity data available Local docking-ready structure
Dock with P35869
Structure
/e3_file/ligand_db/generated/BDB000720/BDB000720.sdf
Basic Properties
Compound ID
E3L000720
Internal ID
BDB000720
Molecular formula
C17H9F9
Molecular weight
384.241000
Exact mass
384.056054
XLogP
6.9134
TPSA
0.0000
HBA / HBD
0 / 0
Rotatable bonds
2
Heavy atoms / rings
26 / 2
Activity summary
Ki unknown 16672500.00000000 nM
1 activity record(s) imported
InChIKey
YWZOTDCCYHOIST-UPHRSURJSA-N
SMILES
FC(F)(F)c1ccc(/C=C\c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
Aliases
BDBM23944 (preferred) 1,3-bis(trifluoromethyl)-5-[(Z)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzene (source_name) BDBM23944 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P35869 AHR;BHLHE76
Aryl hydrocarbon receptor		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM23944 medium
; target=Aryl hydrocarbon receptor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM23944 Open - 10.1007/s00044-007-9055-2
PubChem CID11153316 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready FC(F)(F)c1ccc(/C=C\c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000720/BDB000720.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000720/BDB000720.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000720/BDB000720.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000720/BDB000720.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000720/BDB000720.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM23944 Ki 16672500 nM Low DOI: 10.1007/s00044-007-9055-2 1