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BDBM50150815

E3L046800
Internal ID: BDB046800
Activity data available Local docking-ready structure
Dock with O15164
Structure
/e3_file/ligand_db/generated/BDB046800/BDB046800.sdf
Basic Properties
Compound ID
E3L046800
Internal ID
BDB046800
Molecular formula
C30H29N3O7S
Molecular weight
575.643000
Exact mass
575.172621
XLogP
5.0663
TPSA
110.0200
HBA / HBD
7 / 1
Rotatable bonds
10
Heavy atoms / rings
41 / 5
Activity summary
IC50 unknown 140.00000000 nM
2 activity record(s) imported
InChIKey
OVQRUFSHJHJYMA-UHFFFAOYSA-N
SMILES
COc1ccc(S(=O)(=O)Nc2cc3c(cc2Oc2cccc(OCc4ccccc4)c2)n(C)c(=O)n3C)cc1OC
Aliases
BDBM50150815 (preferred) N-{6-[3-(Benzyloxy)phenoxy]-1,3-Dimethyl-2-Oxo-2,3-Dihydro-1h-Benzimidazol-5-Yl}-3,4-Dimethoxybenzenesulfonamide (source_name) BDBM50150815 (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:BDBM50150815 medium
; target=Transcription intermediary factor 1-alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50150815 Open - 10.1021/acs.jmedchem.5b00405 PMID: 26061247
PubChem CID91808036 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(S(=O)(=O)Nc2cc3c(cc2Oc2cccc(OCc4ccccc4)c2)n(C)c(=O)n3C)cc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046800/BDB046800.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046800/BDB046800.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046800/BDB046800.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046800/BDB046800.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046800/BDB046800.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Transcription intermediary factor 1-alpha
O15164
E3 ligase component 		BindingDB:BDBM50150815 IC50 140 nM Moderate DOI: 10.1021/acs.jmedchem.5b00405
PMID: 26061247 		1
Transcription intermediary factor 1-alpha
O15164
E3 ligase component 		BindingDB:BDBM50150815 EC50 3900 nM Low DOI: 10.1021/acs.jmedchem.5b00405
PMID: 26061247 		1