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BDBM50604853

E3L062621
Internal ID: BDB062621
Activity data available Local docking-ready structure
Dock with O15164
Structure
/e3_file/ligand_db/generated/BDB062621/BDB062621.sdf
Basic Properties
Compound ID
E3L062621
Internal ID
BDB062621
Molecular formula
C21H20N2O5S
Molecular weight
412.467000
Exact mass
412.109293
XLogP
3.6650
TPSA
88.8500
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 14780.00000000 nM
1 activity record(s) imported
InChIKey
ZOMJOLVJJUBITF-UHFFFAOYSA-N
SMILES
COc1ccc(-c2ccco2)cc1NS(=O)(=O)c1ccc2c(c1)CCN2C(C)=O
Aliases
BDBM50604853 (preferred) 1-acetyl-N-[5-(furan-2-yl)-2-methoxyphenyl]-2,3-dihydroindole-5-sulfonamide (source_name) BDBM50604853 (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:BDBM50604853 medium
; target=Transcription intermediary factor 1-alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50604853 Open - 10.7270/Q2SB49VN PMID: 35385803
PubChem CID168278377 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(-c2ccco2)cc1NS(=O)(=O)c1ccc2c(c1)CCN2C(C)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062621/BDB062621.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062621/BDB062621.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062621/BDB062621.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062621/BDB062621.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062621/BDB062621.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Transcription intermediary factor 1-alpha
O15164
E3 ligase component 		BindingDB:BDBM50604853 IC50 14780 nM Low DOI: 10.7270/Q2SB49VN
PMID: 35385803 		1