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BDBM50148480

E3L046746
Internal ID: BDB046746
Activity data available Local docking-ready structure
Dock with O15164
Structure
/e3_file/ligand_db/generated/BDB046746/BDB046746.sdf
Basic Properties
Compound ID
E3L046746
Internal ID
BDB046746
Molecular formula
C23H23N3O6S
Molecular weight
469.519000
Exact mass
469.130756
XLogP
3.4873
TPSA
100.7900
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 770.00000000 nM
1 activity record(s) imported
InChIKey
OKEWIHVRDQJMQG-UHFFFAOYSA-N
SMILES
COc1ccc(Oc2cc3c(cc2NS(=O)(=O)c2ccc(OC)cc2)n(C)c(=O)n3C)cc1
Aliases
BDBM50148480 (preferred) 4-methoxy-N-[6-(4-methoxyphenoxy)-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide (source_name) BDBM50148480 (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:BDBM50148480 medium
; target=Transcription intermediary factor 1-alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50148480 Open - 10.1021/acs.jmedchem.5b00458 PMID: 25974391
PubChem CID50820637 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(Oc2cc3c(cc2NS(=O)(=O)c2ccc(OC)cc2)n(C)c(=O)n3C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046746/BDB046746.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046746/BDB046746.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046746/BDB046746.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046746/BDB046746.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046746/BDB046746.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Transcription intermediary factor 1-alpha
O15164
E3 ligase component 		BindingDB:BDBM50148480 IC50 770 nM Moderate DOI: 10.1021/acs.jmedchem.5b00458
PMID: 25974391 		1