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BDBM50148469

E3L046735
Internal ID: BDB046735
Activity data available Local docking-ready structure
Dock with O15164
Structure
/e3_file/ligand_db/generated/BDB046735/BDB046735.sdf
Basic Properties
Compound ID
E3L046735
Internal ID
BDB046735
Molecular formula
C23H23N3O4S
Molecular weight
437.521000
Exact mass
437.140927
XLogP
4.0869
TPSA
82.3300
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 4770.00000000 nM
1 activity record(s) imported
InChIKey
SGRKPPRAYHLRKC-UHFFFAOYSA-N
SMILES
Cc1ccc(S(=O)(=O)Nc2cc3c(cc2Oc2ccccc2)n(C)c(=O)n3C)cc1C
Aliases
BDBM50148469 (preferred) N-(1,3-Dimethyl-2-oxo-6-phenoxy-2,3-dihydro-1H-1,3-benzodiazol-5-YL)-3,4-dimethylbenzene-1-sulfonamide (source_name) BDBM50148469 (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:BDBM50148469 medium
; target=Transcription intermediary factor 1-alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50148469 Open - 10.1021/acs.jmedchem.5b00458 PMID: 25974391
PubChem CID50796763 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(S(=O)(=O)Nc2cc3c(cc2Oc2ccccc2)n(C)c(=O)n3C)cc1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046735/BDB046735.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046735/BDB046735.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046735/BDB046735.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046735/BDB046735.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046735/BDB046735.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Transcription intermediary factor 1-alpha
O15164
E3 ligase component 		BindingDB:BDBM50148469 IC50 4770 nM Low DOI: 10.1021/acs.jmedchem.5b00458
PMID: 25974391 		1