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BDBM50604846

E3L062614
Internal ID: BDB062614
Activity data available Local docking-ready structure
Dock with O15164
Structure
/e3_file/ligand_db/generated/BDB062614/BDB062614.sdf
Basic Properties
Compound ID
E3L062614
Internal ID
BDB062614
Molecular formula
C20H20N4O3S
Molecular weight
396.472000
Exact mass
396.125612
XLogP
2.7969
TPSA
84.3000
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 17710.00000000 nM
1 activity record(s) imported
InChIKey
ZPPABIFXBIANFY-UHFFFAOYSA-N
SMILES
CC(=O)N1CCc2cc(S(=O)(=O)Nc3cccc(-c4cnn(C)c4)c3)ccc21
Aliases
BDBM50604846 (preferred) 1-acetyl-N-[3-(1-methylpyrazol-4-yl)phenyl]-2,3-dihydroindole-5-sulfonamide (source_name) BDBM50604846 (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:BDBM50604846 medium
; target=Transcription intermediary factor 1-alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50604846 Open - 10.7270/Q2SB49VN PMID: 35385803
PubChem CID168270144 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCc2cc(S(=O)(=O)Nc3cccc(-c4cnn(C)c4)c3)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062614/BDB062614.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062614/BDB062614.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062614/BDB062614.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062614/BDB062614.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062614/BDB062614.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Transcription intermediary factor 1-alpha
O15164
E3 ligase component 		BindingDB:BDBM50604846 IC50 17710 nM Low DOI: 10.7270/Q2SB49VN
PMID: 35385803 		1