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BDBM50256397

E3L050053
Internal ID: BDB050053
Activity data available Local docking-ready structure
Dock with O15164
Structure
/e3_file/ligand_db/generated/BDB050053/BDB050053.sdf
Basic Properties
Compound ID
E3L050053
Internal ID
BDB050053
Molecular formula
C21H16F2N2O4S
Molecular weight
430.432000
Exact mass
430.079884
XLogP
4.0076
TPSA
81.1600
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 10000.00000000 nM
1 activity record(s) imported
InChIKey
JGGBFOUTSJEGRT-UHFFFAOYSA-N
SMILES
Cn1cc(-c2cc(S(C)(=O)=O)ccc2Oc2ccc(F)cc2F)c2cc[nH]c(=O)c21
Aliases
BDBM50256397 (preferred) 3-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-1-methyl-6H-pyrrolo[2,3-c]pyridin-7-one (source_name) BDBM50256397 (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:BDBM50256397 medium
; target=Transcription intermediary factor 1-alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50256397 Open - 10.1016/j.bmcl.2017.02.057 PMID: 28268136
PubChem CID78319129 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(-c2cc(S(C)(=O)=O)ccc2Oc2ccc(F)cc2F)c2cc[nH]c(=O)c21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050053/BDB050053.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050053/BDB050053.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050053/BDB050053.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050053/BDB050053.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050053/BDB050053.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Transcription intermediary factor 1-alpha
O15164
E3 ligase component 		BindingDB:BDBM50256397 IC50 10000 nM Low DOI: 10.1016/j.bmcl.2017.02.057
PMID: 28268136 		1