< Back to small molecule database

BDBM50148481

E3L046747
Internal ID: BDB046747
Activity data available Local docking-ready structure
Dock with O15164
Structure
/e3_file/ligand_db/generated/BDB046747/BDB046747.sdf
Basic Properties
Compound ID
E3L046747
Internal ID
BDB046747
Molecular formula
C23H23N3O5S
Molecular weight
453.520000
Exact mass
453.135842
XLogP
3.7871
TPSA
91.5600
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 1470.00000000 nM
1 activity record(s) imported
InChIKey
RFSPUQBCFUGQNP-UHFFFAOYSA-N
SMILES
COc1ccc(Oc2cc3c(cc2NS(=O)(=O)c2ccccc2C)n(C)c(=O)n3C)cc1
Aliases
BDBM50148481 (preferred) N-[6-(4-Methoxyphenoxy)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-YL]-2-methylbenzene-1-sulfonamide (source_name) BDBM50148481 (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:BDBM50148481 medium
; target=Transcription intermediary factor 1-alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50148481 Open - 10.1021/acs.jmedchem.5b00458 PMID: 25974391
PubChem CID50796792 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(Oc2cc3c(cc2NS(=O)(=O)c2ccccc2C)n(C)c(=O)n3C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046747/BDB046747.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046747/BDB046747.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046747/BDB046747.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046747/BDB046747.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046747/BDB046747.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Transcription intermediary factor 1-alpha
O15164
E3 ligase component 		BindingDB:BDBM50148481 IC50 1470 nM Low DOI: 10.1021/acs.jmedchem.5b00458
PMID: 25974391 		1