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BDBM50604859

E3L062627
Internal ID: BDB062627
Activity data available Local docking-ready structure
Dock with O15164
Structure
/e3_file/ligand_db/generated/BDB062627/BDB062627.sdf
Basic Properties
Compound ID
E3L062627
Internal ID
BDB062627
Molecular formula
C18H20N2O5S
Molecular weight
376.434000
Exact mass
376.109293
XLogP
2.4136
TPSA
84.9400
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
26 / 3
Activity summary
IC50 unknown 2290.00000000 nM
1 activity record(s) imported
InChIKey
JTDPMJYLFAJTIF-UHFFFAOYSA-N
SMILES
COc1ccc(OC)c(S(=O)(=O)Nc2ccc3c(c2)CCN3C(C)=O)c1
Aliases
BDBM50604859 (preferred) N-(1-acetyl-2,3-dihydroindol-5-yl)-2,5-dimethoxybenzenesulfonamide (source_name) BDBM50604859 (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:BDBM50604859 medium
; target=Transcription intermediary factor 1-alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50604859 Open - 10.7270/Q2SB49VN PMID: 35385803
PubChem CID42388543 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(OC)c(S(=O)(=O)Nc2ccc3c(c2)CCN3C(C)=O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062627/BDB062627.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062627/BDB062627.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062627/BDB062627.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062627/BDB062627.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062627/BDB062627.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Transcription intermediary factor 1-alpha
O15164
E3 ligase component 		BindingDB:BDBM50604859 IC50 2290 nM Low DOI: 10.7270/Q2SB49VN
PMID: 35385803 		1