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BDBM50148464

E3L046730
Internal ID: BDB046730
Activity data available Local docking-ready structure
Dock with O15164
Structure
/e3_file/ligand_db/generated/BDB046730/BDB046730.sdf
Basic Properties
Compound ID
E3L046730
Internal ID
BDB046730
Molecular formula
C20H23N3O4S
Molecular weight
401.488000
Exact mass
401.140927
XLogP
2.7814
TPSA
82.3300
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 3690.00000000 nM
1 activity record(s) imported
InChIKey
QJMFTSYRHAJTEU-UHFFFAOYSA-N
SMILES
Cn1c(=O)n(C)c2cc(NS(=O)(=O)c3ccc4c(c3)CCC(C)(C)O4)ccc21
Aliases
BDBM50148464 (preferred) N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,2-dimethyl-3,4-dihydrochromene-6-sulfonamide (source_name) BDBM50148464 (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:BDBM50148464 medium
; target=Transcription intermediary factor 1-alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50148464 Open - 10.1021/acs.jmedchem.5b00458 PMID: 25974391
PubChem CID127025422 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)CCC(C)(C)O4)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046730/BDB046730.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046730/BDB046730.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046730/BDB046730.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046730/BDB046730.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046730/BDB046730.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Transcription intermediary factor 1-alpha
O15164
E3 ligase component 		BindingDB:BDBM50148464 IC50 3690 nM Low DOI: 10.1021/acs.jmedchem.5b00458
PMID: 25974391 		1