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BDBM50148460

E3L046726
Internal ID: BDB046726
Activity data available Local docking-ready structure
Dock with O15164
Structure
/e3_file/ligand_db/generated/BDB046726/BDB046726.sdf
Basic Properties
Compound ID
E3L046726
Internal ID
BDB046726
Molecular formula
C19H21N3O3S
Molecular weight
371.462000
Exact mass
371.130363
XLogP
2.5566
TPSA
73.1000
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 6170.00000000 nM
1 activity record(s) imported
InChIKey
YICIKZOAJUXQMK-UHFFFAOYSA-N
SMILES
Cn1c(=O)n(C)c2cc(NS(=O)(=O)c3ccc4c(c3)CCCC4)ccc21
Aliases
BDBM50148460 (preferred) N-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-5,6,7,8-tetrahydro-2-naphthalenesulfonamide (source_name) BDBM50148460 (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:BDBM50148460 medium
; target=Transcription intermediary factor 1-alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50148460 Open - 10.1021/acs.jmedchem.5b00458 PMID: 25974391
PubChem CID2972356 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c(=O)n(C)c2cc(NS(=O)(=O)c3ccc4c(c3)CCCC4)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046726/BDB046726.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046726/BDB046726.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046726/BDB046726.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046726/BDB046726.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046726/BDB046726.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Transcription intermediary factor 1-alpha
O15164
E3 ligase component 		BindingDB:BDBM50148460 IC50 6170 nM Low DOI: 10.1021/acs.jmedchem.5b00458
PMID: 25974391 		1