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BDBM50148482

E3L046748
Internal ID: BDB046748
Activity data available Local docking-ready structure
Dock with O15164
Structure
/e3_file/ligand_db/generated/BDB046748/BDB046748.sdf
Basic Properties
Compound ID
E3L046748
Internal ID
BDB046748
Molecular formula
C25H27N3O6S
Molecular weight
497.573000
Exact mass
497.162057
XLogP
4.2675
TPSA
100.7900
HBA / HBD
6 / 1
Rotatable bonds
9
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 8400.00000000 nM
1 activity record(s) imported
InChIKey
KHLUGFACEWXWPD-UHFFFAOYSA-N
SMILES
CCCOc1ccc(S(=O)(=O)Nc2cc3c(cc2Oc2ccc(OC)cc2)n(C)c(=O)n3C)cc1
Aliases
BDBM50148482 (preferred) N-[6-(4-methoxyphenoxy)-1,3-dimethyl-2-oxobenzimidazol-5-yl]-4-propoxybenzenesulfonamide (source_name) BDBM50148482 (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:BDBM50148482 medium
; target=Transcription intermediary factor 1-alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50148482 Open - 10.1021/acs.jmedchem.5b00458 PMID: 25974391
PubChem CID50796818 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCOc1ccc(S(=O)(=O)Nc2cc3c(cc2Oc2ccc(OC)cc2)n(C)c(=O)n3C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046748/BDB046748.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046748/BDB046748.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046748/BDB046748.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046748/BDB046748.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046748/BDB046748.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Transcription intermediary factor 1-alpha
O15164
E3 ligase component 		BindingDB:BDBM50148482 IC50 8400 nM Low DOI: 10.1021/acs.jmedchem.5b00458
PMID: 25974391 		1