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BDBM50150826

E3L046811
Internal ID: BDB046811
Activity data available Local docking-ready structure
Dock with O15164
Structure
/e3_file/ligand_db/generated/BDB046811/BDB046811.sdf
Basic Properties
Compound ID
E3L046811
Internal ID
BDB046811
Molecular formula
C15H15N3O3S
Molecular weight
317.370000
Exact mass
317.083412
XLogP
1.6778
TPSA
73.1000
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 23000.00000000 nM
1 activity record(s) imported
InChIKey
DKIUWQHZRMYIIV-UHFFFAOYSA-N
SMILES
Cn1c(=O)n(C)c2cc(NS(=O)(=O)c3ccccc3)ccc21
Aliases
BDBM50150826 (preferred) N-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)benzenesulfonamide (source_name) BDBM50150826 (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:BDBM50150826 medium
; target=Transcription intermediary factor 1-alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50150826 Open - 10.1021/acs.jmedchem.5b00405 PMID: 26061247
PubChem CID6459094 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c(=O)n(C)c2cc(NS(=O)(=O)c3ccccc3)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046811/BDB046811.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046811/BDB046811.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046811/BDB046811.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046811/BDB046811.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046811/BDB046811.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Transcription intermediary factor 1-alpha
O15164
E3 ligase component 		BindingDB:BDBM50150826 IC50 23000 nM Low DOI: 10.1021/acs.jmedchem.5b00405
PMID: 26061247 		1