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BDBM50148549

E3L046750
Internal ID: BDB046750
Activity data available Local docking-ready structure
Dock with O15164
Structure
/e3_file/ligand_db/generated/BDB046750/BDB046750.sdf
Basic Properties
Compound ID
E3L046750
Internal ID
BDB046750
Molecular formula
C17H18BrN3O4S
Molecular weight
440.319000
Exact mass
439.020139
XLogP
2.7573
TPSA
82.3300
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
26 / 3
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
YUNQZQREIHWDQT-UHFFFAOYSA-N
SMILES
COc1cc2c(cc1NS(=O)(=O)c1ccc(Br)cc1C)n(C)c(=O)n2C
Aliases
BDBM50148549 (preferred) 4-Bromo-N-(2,3-dihydro-6-methoxy-1,3-dimethyl-2-oxo-1H-benzimidazol-5-yl)-2-methyl-benzenesulfonamide (source_name) BDBM50148549 (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:BDBM50148549 medium
; target=Transcription intermediary factor 1-alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50148549 Open - 10.1021/acschembio.7b00481 PMID: 28849908
PubChem CID35397514 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2c(cc1NS(=O)(=O)c1ccc(Br)cc1C)n(C)c(=O)n2C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046750/BDB046750.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046750/BDB046750.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046750/BDB046750.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046750/BDB046750.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046750/BDB046750.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Transcription intermediary factor 1-alpha
O15164
E3 ligase component 		BindingDB:BDBM50148549 IC50 >10000 nM Low DOI: 10.1021/acschembio.7b00481
PMID: 28849908 		1