< Back to small molecule database

NI-57

E3L047034
Internal ID: BDB047034
Activity data available Local docking-ready structure
Dock with O15164
Structure
/e3_file/ligand_db/generated/BDB047034/BDB047034.sdf
Basic Properties
Compound ID
E3L047034
Internal ID
BDB047034
Molecular formula
C19H17N3O4S
Molecular weight
383.429000
Exact mass
383.093977
XLogP
2.5280
TPSA
101.1900
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
27 / 3
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
UEMQPCYDWCSVCU-UHFFFAOYSA-N
SMILES
COc1cc(C#N)ccc1S(=O)(=O)Nc1ccc2c(c1)cc(C)c(=O)n2C
Aliases
BDBM50157570 (preferred) NI-57 (source_name) BDBM50157570 (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:BDBM50157570 medium
; target=Transcription intermediary factor 1-alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50157570 Open - 10.1021/acschembio.7b00481 PMID: 28849908
PubChem CID91827373 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(C#N)ccc1S(=O)(=O)Nc1ccc2c(c1)cc(C)c(=O)n2C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047034/BDB047034.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047034/BDB047034.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047034/BDB047034.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047034/BDB047034.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047034/BDB047034.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Transcription intermediary factor 1-alpha
O15164
E3 ligase component 		BindingDB:BDBM50157570 IC50 >10000 nM Low DOI: 10.1021/acschembio.7b00481
PMID: 28849908 		1