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BDBM50150823

E3L046808
Internal ID: BDB046808
Activity data available Local docking-ready structure
Dock with O15164
Structure
/e3_file/ligand_db/generated/BDB046808/BDB046808.sdf
Basic Properties
Compound ID
E3L046808
Internal ID
BDB046808
Molecular formula
C17H16N4O4S
Molecular weight
372.406000
Exact mass
372.089226
XLogP
1.5581
TPSA
106.1200
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
26 / 3
Activity summary
IC50 unknown 10000.00000000 nM
1 activity record(s) imported
InChIKey
STNHMRPSFGWNKM-UHFFFAOYSA-N
SMILES
COc1cc2c(cc1NS(=O)(=O)c1cccc(C#N)c1)n(C)c(=O)n2C
Aliases
BDBM50150823 (preferred) 3-cyano-N-(6-methoxy-1,3-dimethyl-2-oxobenzimidazol-5-yl)benzenesulfonamide (source_name) BDBM50150823 (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:BDBM50150823 medium
; target=Transcription intermediary factor 1-alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50150823 Open - 10.1021/acs.jmedchem.5b00405 PMID: 26061247
PubChem CID16028135 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2c(cc1NS(=O)(=O)c1cccc(C#N)c1)n(C)c(=O)n2C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046808/BDB046808.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046808/BDB046808.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046808/BDB046808.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046808/BDB046808.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046808/BDB046808.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Transcription intermediary factor 1-alpha
O15164
E3 ligase component 		BindingDB:BDBM50150823 IC50 10000 nM Low DOI: 10.1021/acs.jmedchem.5b00405
PMID: 26061247 		1