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BDBM50150819

E3L046804
Internal ID: BDB046804
Activity data available Local docking-ready structure
Dock with O15164
Structure
/e3_file/ligand_db/generated/BDB046804/BDB046804.sdf
Basic Properties
Compound ID
E3L046804
Internal ID
BDB046804
Molecular formula
C29H36N4O8S
Molecular weight
600.694000
Exact mass
600.225385
XLogP
4.0037
TPSA
145.2700
HBA / HBD
9 / 2
Rotatable bonds
14
Heavy atoms / rings
42 / 4
Activity summary
IC50 unknown 13.00000000 nM
2 activity record(s) imported
InChIKey
FUPXEMIBURHODB-UHFFFAOYSA-N
SMILES
CCCOc1cc(OCCCN)cc(Oc2cc3c(cc2NS(=O)(=O)c2ccc(OC)c(OC)c2)n(C)c(=O)n3C)c1
Aliases
BDBM50150819 (preferred) N-[6-[3-(3-aminopropoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-3,4-dimethoxybenzenesulfonamide (source_name) BDBM50150819 (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:BDBM50150819 medium
; target=Transcription intermediary factor 1-alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50150819 Open - 10.1021/acs.jmedchem.5b00405 PMID: 26061247
PubChem CID118896529 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCOc1cc(OCCCN)cc(Oc2cc3c(cc2NS(=O)(=O)c2ccc(OC)c(OC)c2)n(C)c(=O)n3C)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046804/BDB046804.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046804/BDB046804.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046804/BDB046804.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046804/BDB046804.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046804/BDB046804.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Transcription intermediary factor 1-alpha
O15164
E3 ligase component 		BindingDB:BDBM50150819 IC50 13 nM High DOI: 10.1021/acs.jmedchem.5b00405
PMID: 26061247 		1
Transcription intermediary factor 1-alpha
O15164
E3 ligase component 		BindingDB:BDBM50150819 EC50 120 nM Moderate DOI: 10.1021/acs.jmedchem.5b00405
PMID: 26061247 		1