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BDBM50150871

E3L046814
Internal ID: BDB046814
Activity data available Local docking-ready structure
Dock with O15164
Structure
/e3_file/ligand_db/generated/BDB046814/BDB046814.sdf
Basic Properties
Compound ID
E3L046814
Internal ID
BDB046814
Molecular formula
C17H18N2O4S
Molecular weight
346.408000
Exact mass
346.098728
XLogP
2.4050
TPSA
75.7100
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 36000.00000000 nM
1 activity record(s) imported
InChIKey
PCYQRNCOMXCUTJ-UHFFFAOYSA-N
SMILES
COc1cc2c(cc1NS(=O)(=O)c1ccccc1)CCC(=O)N2C
Aliases
BDBM50150871 (preferred) N-(7-methoxy-1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)benzenesulfonamide (source_name) BDBM50150871 (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:BDBM50150871 medium
; target=Transcription intermediary factor 1-alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50150871 Open - 10.1021/acs.jmedchem.5b00405 PMID: 26061247
PubChem CID127030854 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2c(cc1NS(=O)(=O)c1ccccc1)CCC(=O)N2C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046814/BDB046814.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046814/BDB046814.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046814/BDB046814.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046814/BDB046814.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046814/BDB046814.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Transcription intermediary factor 1-alpha
O15164
E3 ligase component 		BindingDB:BDBM50150871 IC50 36000 nM Low DOI: 10.1021/acs.jmedchem.5b00405
PMID: 26061247 		1