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BDBM50148472

E3L046738
Internal ID: BDB046738
Activity data available Local docking-ready structure
Dock with O15164
Structure
/e3_file/ligand_db/generated/BDB046738/BDB046738.sdf
Basic Properties
Compound ID
E3L046738
Internal ID
BDB046738
Molecular formula
C22H20FN3O4S
Molecular weight
441.484000
Exact mass
441.115855
XLogP
3.9176
TPSA
82.3300
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 2700.00000000 nM
1 activity record(s) imported
InChIKey
YMPAZBDCVIJUGO-UHFFFAOYSA-N
SMILES
Cc1ccc(S(=O)(=O)Nc2cc3c(cc2Oc2ccccc2)n(C)c(=O)n3C)cc1F
Aliases
BDBM50148472 (preferred) N-(1,3-dimethyl-2-oxo-6-phenoxybenzimidazol-5-yl)-3-fluoro-4-methylbenzenesulfonamide (source_name) BDBM50148472 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O15164 TRIM24;RNF82;TIF1;TIF1A
Transcription intermediary factor 1-alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50148472 medium
; target=Transcription intermediary factor 1-alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50148472 Open - 10.1021/acs.jmedchem.5b00458 PMID: 25974391
PubChem CID50796897 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(S(=O)(=O)Nc2cc3c(cc2Oc2ccccc2)n(C)c(=O)n3C)cc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046738/BDB046738.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046738/BDB046738.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046738/BDB046738.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046738/BDB046738.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046738/BDB046738.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Transcription intermediary factor 1-alpha
O15164
E3 ligase component 		BindingDB:BDBM50148472 IC50 2700 nM Low DOI: 10.1021/acs.jmedchem.5b00458
PMID: 25974391 		1