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BDBM50150757

E3L046785
Internal ID: BDB046785
Activity data available Local docking-ready structure
Dock with O15164
Structure
/e3_file/ligand_db/generated/BDB046785/BDB046785.sdf
Basic Properties
Compound ID
E3L046785
Internal ID
BDB046785
Molecular formula
C28H37N5O7S
Molecular weight
587.699000
Exact mass
587.241370
XLogP
3.9239
TPSA
138.8400
HBA / HBD
8 / 2
Rotatable bonds
15
Heavy atoms / rings
41 / 4
Activity summary
IC50 unknown 60.00000000 nM
2 activity record(s) imported
InChIKey
KVQHINMFWSWVOJ-UHFFFAOYSA-N
SMILES
CCCOc1cc(OCCCCCCO)cc(Oc2cc3c(cc2NS(=O)(=O)c2cn(C)cn2)n(C)c(=O)n3C)c1
Aliases
BDBM50150757 (preferred) N-[6-[3-(6-hydroxyhexoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1-methylimidazole-4-sulfonamide (source_name) BDBM50150757 (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:BDBM50150757 medium
; target=Transcription intermediary factor 1-alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50150757 Open - 10.1021/acs.jmedchem.5b00405 PMID: 26061247
PubChem CID118896640 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCOc1cc(OCCCCCCO)cc(Oc2cc3c(cc2NS(=O)(=O)c2cn(C)cn2)n(C)c(=O)n3C)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046785/BDB046785.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046785/BDB046785.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046785/BDB046785.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046785/BDB046785.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046785/BDB046785.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Transcription intermediary factor 1-alpha
O15164
E3 ligase component 		BindingDB:BDBM50150757 IC50 60 nM High DOI: 10.1021/acs.jmedchem.5b00405
PMID: 26061247 		1
Transcription intermediary factor 1-alpha
O15164
E3 ligase component 		BindingDB:BDBM50150757 EC50 1800 nM Low DOI: 10.1021/acs.jmedchem.5b00405
PMID: 26061247 		1