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BDBM449309

E3L019028
Internal ID: BDB019028
Activity data available Local docking-ready structure
Dock with O15164
Structure
/e3_file/ligand_db/generated/BDB019028/BDB019028.sdf
Basic Properties
Compound ID
E3L019028
Internal ID
BDB019028
Molecular formula
C31H31N3O6S
Molecular weight
573.671000
Exact mass
573.193357
XLogP
4.8648
TPSA
100.7900
HBA / HBD
6 / 1
Rotatable bonds
10
Heavy atoms / rings
41 / 5
Activity summary
IC50 unknown 55.00000000 nM
1 activity record(s) imported
InChIKey
UIQKDBKXBSLEAC-UHFFFAOYSA-N
SMILES
COc1ccc(S(=O)(=O)Nc2cc3c(cc2Cc2ccc(OCc4ccccc4)cc2)n(C)c(=O)n3C)cc1OC
Aliases
BDBM449309 (preferred) N-[1,3-dimethyl-2-oxo-6-[(4-phenylmethoxyphenyl)methyl]benzimidazol-5-yl]-3,4-dimethoxybenzenesulfonamide (source_name) BDBM449309 (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:BDBM449309 medium
; target=Transcription intermediary factor 1-alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM449309 Open - 10.7270/Q22B921C
PubChem CID155818233 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(S(=O)(=O)Nc2cc3c(cc2Cc2ccc(OCc4ccccc4)cc2)n(C)c(=O)n3C)cc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019028/BDB019028.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019028/BDB019028.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019028/BDB019028.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019028/BDB019028.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019028/BDB019028.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Transcription intermediary factor 1-alpha
O15164
E3 ligase component 		BindingDB:BDBM449309 IC50 55 nM High DOI: 10.7270/Q22B921C 1