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BDBM50604862

E3L062630
Internal ID: BDB062630
Activity data available Local docking-ready structure
Dock with O15164
Structure
/e3_file/ligand_db/generated/BDB062630/BDB062630.sdf
Basic Properties
Compound ID
E3L062630
Internal ID
BDB062630
Molecular formula
C18H17F3N2O4S
Molecular weight
414.405000
Exact mass
414.086113
XLogP
3.4238
TPSA
75.7100
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
28 / 3
Activity summary
IC50 unknown 4230.00000000 nM
1 activity record(s) imported
InChIKey
HAALTGNLZKPPHA-UHFFFAOYSA-N
SMILES
COc1ccc(C(F)(F)F)cc1S(=O)(=O)Nc1ccc2c(c1)CCN2C(C)=O
Aliases
BDBM50604862 (preferred) N-(1-acetyl-2,3-dihydroindol-5-yl)-2-methoxy-5-(trifluoromethyl)benzenesulfonamide (source_name) BDBM50604862 (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:BDBM50604862 medium
; target=Transcription intermediary factor 1-alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50604862 Open - 10.7270/Q2SB49VN PMID: 35385803
PubChem CID168283673 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(F)(F)F)cc1S(=O)(=O)Nc1ccc2c(c1)CCN2C(C)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062630/BDB062630.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062630/BDB062630.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062630/BDB062630.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062630/BDB062630.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062630/BDB062630.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Transcription intermediary factor 1-alpha
O15164
E3 ligase component 		BindingDB:BDBM50604862 IC50 4230 nM Low DOI: 10.7270/Q2SB49VN
PMID: 35385803 		1