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BDBM50150908

E3L046821
Internal ID: BDB046821
Activity data available Local docking-ready structure
Dock with O15164
Structure
/e3_file/ligand_db/generated/BDB046821/BDB046821.sdf
Basic Properties
Compound ID
E3L046821
Internal ID
BDB046821
Molecular formula
C13H12N2OS
Molecular weight
244.319000
Exact mass
244.067034
XLogP
2.6374
TPSA
33.2000
HBA / HBD
3 / 0
Rotatable bonds
1
Heavy atoms / rings
17 / 3
Activity summary
IC50 unknown 8500.00000000 nM
1 activity record(s) imported
InChIKey
ZBEXFNOIOKBKIV-UHFFFAOYSA-N
SMILES
Cc1nc(-c2ccc3c(c2)CC(=O)N3C)cs1
Aliases
BDBM50150908 (preferred) 1-Methyl-5-(2-Methyl-1,3-Thiazol-4-Yl)-1,3-Dihydro-2h-Indol-2-One (source_name) BDBM50150908 (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:BDBM50150908 medium
; target=Transcription intermediary factor 1-alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50150908 Open - 10.1021/acs.jmedchem.5b00405 PMID: 26061247
PubChem CID9398573 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc(-c2ccc3c(c2)CC(=O)N3C)cs1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046821/BDB046821.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046821/BDB046821.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046821/BDB046821.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046821/BDB046821.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046821/BDB046821.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Transcription intermediary factor 1-alpha
O15164
E3 ligase component 		BindingDB:BDBM50150908 IC50 8500 nM Low DOI: 10.1021/acs.jmedchem.5b00405
PMID: 26061247 		1