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BDBM50150801

E3L046793
Internal ID: BDB046793
Activity data available Local docking-ready structure
Dock with O15164
Structure
/e3_file/ligand_db/generated/BDB046793/BDB046793.sdf
Basic Properties
Compound ID
E3L046793
Internal ID
BDB046793
Molecular formula
C22H27N3O5S
Molecular weight
445.541000
Exact mass
445.167142
XLogP
3.6082
TPSA
91.5600
HBA / HBD
5 / 1
Rotatable bonds
8
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 110.00000000 nM
2 activity record(s) imported
InChIKey
OETOFCHOQKDFHK-UHFFFAOYSA-N
SMILES
CC(C)COc1cccc(Oc2cc3c(cc2NS(=O)(=O)C2CC2)n(C)c(=O)n3C)c1
Aliases
BDBM50150801 (preferred) N-[1,3-dimethyl-6-[3-(2-methylpropoxy)phenoxy]-2-oxobenzimidazol-5-yl]cyclopropanesulfonamide (source_name) BDBM50150801 (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:BDBM50150801 medium
; target=Transcription intermediary factor 1-alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50150801 Open - 10.1021/acs.jmedchem.5b00405 PMID: 26061247
PubChem CID118896464 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)COc1cccc(Oc2cc3c(cc2NS(=O)(=O)C2CC2)n(C)c(=O)n3C)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046793/BDB046793.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046793/BDB046793.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046793/BDB046793.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046793/BDB046793.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046793/BDB046793.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Transcription intermediary factor 1-alpha
O15164
E3 ligase component 		BindingDB:BDBM50150801 IC50 110 nM Moderate DOI: 10.1021/acs.jmedchem.5b00405
PMID: 26061247 		1
Transcription intermediary factor 1-alpha
O15164
E3 ligase component 		BindingDB:BDBM50150801 EC50 5000 nM Low DOI: 10.1021/acs.jmedchem.5b00405
PMID: 26061247 		1