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BDBM50604854

E3L062622
Internal ID: BDB062622
Activity data available Local docking-ready structure
Dock with O15164
Structure
/e3_file/ligand_db/generated/BDB062622/BDB062622.sdf
Basic Properties
Compound ID
E3L062622
Internal ID
BDB062622
Molecular formula
C20H17FN2O4S
Molecular weight
400.431000
Exact mass
400.089306
XLogP
3.7955
TPSA
79.6200
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 6120.00000000 nM
1 activity record(s) imported
InChIKey
XKXGXOUSPFACHN-UHFFFAOYSA-N
SMILES
CC(=O)N1CCc2cc(S(=O)(=O)Nc3ccc(F)c(-c4ccco4)c3)ccc21
Aliases
BDBM50604854 (preferred) 1-acetyl-N-[4-fluoro-3-(furan-2-yl)phenyl]-2,3-dihydroindole-5-sulfonamide (source_name) BDBM50604854 (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:BDBM50604854 medium
; target=Transcription intermediary factor 1-alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50604854 Open - 10.7270/Q2SB49VN PMID: 35385803
PubChem CID168297039 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCc2cc(S(=O)(=O)Nc3ccc(F)c(-c4ccco4)c3)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062622/BDB062622.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062622/BDB062622.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062622/BDB062622.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062622/BDB062622.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062622/BDB062622.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Transcription intermediary factor 1-alpha
O15164
E3 ligase component 		BindingDB:BDBM50604854 IC50 6120 nM Low DOI: 10.7270/Q2SB49VN
PMID: 35385803 		1