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BDBM50150907

E3L046820
Internal ID: BDB046820
Activity data available Local docking-ready structure
Dock with O15164
Structure
/e3_file/ligand_db/generated/BDB046820/BDB046820.sdf
Basic Properties
Compound ID
E3L046820
Internal ID
BDB046820
Molecular formula
C16H16N2O3S2
Molecular weight
348.449000
Exact mass
348.060234
XLogP
2.7282
TPSA
66.4800
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 17000.00000000 nM
1 activity record(s) imported
InChIKey
KLNOGGRQXICGJQ-UHFFFAOYSA-N
SMILES
CSc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N3C)cc1
Aliases
BDBM50150907 (preferred) N-(1-methyl-2-oxo-3H-indol-5-yl)-4-methylsulfanylbenzenesulfonamide (source_name) BDBM50150907 (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:BDBM50150907 medium
; target=Transcription intermediary factor 1-alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50150907 Open - 10.1021/acs.jmedchem.5b00405 PMID: 26061247
PubChem CID127030551 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CSc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N3C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046820/BDB046820.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046820/BDB046820.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046820/BDB046820.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046820/BDB046820.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046820/BDB046820.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Transcription intermediary factor 1-alpha
O15164
E3 ligase component 		BindingDB:BDBM50150907 IC50 17000 nM Low DOI: 10.1021/acs.jmedchem.5b00405
PMID: 26061247 		1