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BDBM50604872

E3L062640
Internal ID: BDB062640
Activity data available Local docking-ready structure
Dock with O15164
Structure
/e3_file/ligand_db/generated/BDB062640/BDB062640.sdf
Basic Properties
Compound ID
E3L062640
Internal ID
BDB062640
Molecular formula
C21H24N2O4S
Molecular weight
400.500000
Exact mass
400.145678
XLogP
3.6725
TPSA
75.7100
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 21010.00000000 nM
1 activity record(s) imported
InChIKey
GLGPZMKBIAQBEQ-UHFFFAOYSA-N
SMILES
CCC(=O)N1CCc2cc(NS(=O)(=O)c3cc(C4CC4)ccc3OC)ccc21
Aliases
BDBM50604872 (preferred) 5-cyclopropyl-2-methoxy-N-(1-propanoyl-2,3-dihydroindol-5-yl)benzenesulfonamide (source_name) BDBM50604872 (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:BDBM50604872 medium
; target=Transcription intermediary factor 1-alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50604872 Open - 10.7270/Q2SB49VN PMID: 35385803
PubChem CID168275354 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(=O)N1CCc2cc(NS(=O)(=O)c3cc(C4CC4)ccc3OC)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062640/BDB062640.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062640/BDB062640.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062640/BDB062640.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062640/BDB062640.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062640/BDB062640.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Transcription intermediary factor 1-alpha
O15164
E3 ligase component 		BindingDB:BDBM50604872 IC50 21010 nM Low DOI: 10.7270/Q2SB49VN
PMID: 35385803 		1