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BDBM50148478

E3L046744
Internal ID: BDB046744
Activity data available Local docking-ready structure
Dock with O15164
Structure
/e3_file/ligand_db/generated/BDB046744/BDB046744.sdf
Basic Properties
Compound ID
E3L046744
Internal ID
BDB046744
Molecular formula
C24H25N3O7S
Molecular weight
499.545000
Exact mass
499.141321
XLogP
3.4959
TPSA
110.0200
HBA / HBD
7 / 1
Rotatable bonds
8
Heavy atoms / rings
35 / 4
Activity summary
Kd unknown 222.00000000 nM
3 activity record(s) imported
InChIKey
KNVIUMWNYXDULF-UHFFFAOYSA-N
SMILES
COc1ccc(Oc2cc3c(cc2NS(=O)(=O)c2ccc(OC)c(OC)c2)n(C)c(=O)n3C)cc1
Aliases
BDBM50148478 (preferred) 3,4-Dimethoxy-N-[6-(4-Methoxyphenoxy)-1,3-Dimethyl-2-Oxo-2,3-Dihydro-1h-Benzimidazol-5-Yl]benzenesulfonamide (source_name) BDBM50148478 (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:BDBM50148478 medium
; target=Transcription intermediary factor 1-alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50148478 Open - 10.7270/Q22B921C; 10.1021/acs.jmedchem.5b00458 PMID: 25974391
PubChem CID50796983 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(Oc2cc3c(cc2NS(=O)(=O)c2ccc(OC)c(OC)c2)n(C)c(=O)n3C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046744/BDB046744.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046744/BDB046744.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046744/BDB046744.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046744/BDB046744.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046744/BDB046744.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Transcription intermediary factor 1-alpha
O15164
E3 ligase component 		BindingDB:BDBM50148478 IC50 430 nM Moderate DOI: 10.1021/acs.jmedchem.5b00458
PMID: 25974391 		1
Transcription intermediary factor 1-alpha
O15164
E3 ligase component 		BindingDB:BDBM50148478 IC50 750 nM Moderate DOI: 10.7270/Q22B921C 1
Transcription intermediary factor 1-alpha
O15164
E3 ligase component 		BindingDB:BDBM50148478 Kd 222 nM Moderate DOI: 10.1021/acs.jmedchem.5b00458
PMID: 25974391 		1