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BDBM50604876

E3L062644
Internal ID: BDB062644
Activity data available Local docking-ready structure
Dock with O15164
Structure
/e3_file/ligand_db/generated/BDB062644/BDB062644.sdf
Basic Properties
Compound ID
E3L062644
Internal ID
BDB062644
Molecular formula
C23H28N2O4S
Molecular weight
428.554000
Exact mass
428.176978
XLogP
4.3086
TPSA
75.7100
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 27650.00000000 nM
1 activity record(s) imported
InChIKey
COFOQCZUUYGSHI-UHFFFAOYSA-N
SMILES
COc1ccc(C2CC2)cc1S(=O)(=O)Nc1ccc2c(c1)CCN2C(=O)C(C)(C)C
Aliases
BDBM50604876 (preferred) 5-cyclopropyl-N-[1-(2,2-dimethylpropanoyl)-2,3-dihydroindol-5-yl]-2-methoxybenzenesulfonamide (source_name) BDBM50604876 (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:BDBM50604876 medium
; target=Transcription intermediary factor 1-alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50604876 Open - 10.7270/Q2SB49VN PMID: 35385803
PubChem CID168294070 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C2CC2)cc1S(=O)(=O)Nc1ccc2c(c1)CCN2C(=O)C(C)(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062644/BDB062644.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062644/BDB062644.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062644/BDB062644.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062644/BDB062644.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062644/BDB062644.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Transcription intermediary factor 1-alpha
O15164
E3 ligase component 		BindingDB:BDBM50604876 IC50 27650 nM Low DOI: 10.7270/Q2SB49VN
PMID: 35385803 		1