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BDBM50150825

E3L046810
Internal ID: BDB046810
Activity data available Local docking-ready structure
Dock with O15164
Structure
/e3_file/ligand_db/generated/BDB046810/BDB046810.sdf
Basic Properties
Compound ID
E3L046810
Internal ID
BDB046810
Molecular formula
C19H23N3O4S
Molecular weight
389.477000
Exact mass
389.140927
XLogP
2.7126
TPSA
82.3300
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
27 / 3
Activity summary
IC50 unknown 4000.00000000 nM
1 activity record(s) imported
InChIKey
YAGHBCRCIAJKTI-UHFFFAOYSA-N
SMILES
CC(C)COc1ccc(S(=O)(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)cc1
Aliases
BDBM50150825 (preferred) N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4-(2-methylpropoxy)benzenesulfonamide (source_name) BDBM50150825 (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:BDBM50150825 medium
; target=Transcription intermediary factor 1-alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50150825 Open - 10.1021/acs.jmedchem.5b00405 PMID: 26061247
PubChem CID49190359 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)COc1ccc(S(=O)(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046810/BDB046810.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046810/BDB046810.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046810/BDB046810.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046810/BDB046810.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046810/BDB046810.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Transcription intermediary factor 1-alpha
O15164
E3 ligase component 		BindingDB:BDBM50150825 IC50 4000 nM Low DOI: 10.1021/acs.jmedchem.5b00405
PMID: 26061247 		1