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BDBM50148476

E3L046742
Internal ID: BDB046742
Activity data available Local docking-ready structure
Dock with O15164
Structure
/e3_file/ligand_db/generated/BDB046742/BDB046742.sdf
Basic Properties
Compound ID
E3L046742
Internal ID
BDB046742
Molecular formula
C22H21N3O5S
Molecular weight
439.493000
Exact mass
439.120192
XLogP
3.4787
TPSA
91.5600
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 2380.00000000 nM
1 activity record(s) imported
InChIKey
RWDTXNWUIIDZSA-UHFFFAOYSA-N
SMILES
COc1cccc(S(=O)(=O)Nc2cc3c(cc2Oc2ccccc2)n(C)c(=O)n3C)c1
Aliases
BDBM50148476 (preferred) N-(1,3-dimethyl-2-oxo-6-phenoxybenzimidazol-5-yl)-3-methoxybenzenesulfonamide (source_name) BDBM50148476 (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:BDBM50148476 medium
; target=Transcription intermediary factor 1-alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50148476 Open - 10.1021/acs.jmedchem.5b00458 PMID: 25974391
PubChem CID127029369 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(S(=O)(=O)Nc2cc3c(cc2Oc2ccccc2)n(C)c(=O)n3C)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046742/BDB046742.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046742/BDB046742.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046742/BDB046742.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046742/BDB046742.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046742/BDB046742.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Transcription intermediary factor 1-alpha
O15164
E3 ligase component 		BindingDB:BDBM50148476 IC50 2380 nM Low DOI: 10.1021/acs.jmedchem.5b00458
PMID: 25974391 		1