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BDBM50428878

E3L055813
Internal ID: BDB055813
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB055813/BDB055813.sdf
Basic Properties
Compound ID
E3L055813
Internal ID
BDB055813
Molecular formula
C18H9Cl4N3O3S
Molecular weight
489.167000
Exact mass
486.911873
XLogP
6.1600
TPSA
92.0800
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
29 / 3
Activity summary
IC50 unknown 27.00000000 nM
2 activity record(s) imported
InChIKey
HYZYVEZIXMCICK-UHFFFAOYSA-N
SMILES
N#Cc1cncc(Oc2c(Cl)cc(NS(=O)(=O)c3ccc(Cl)cc3Cl)cc2Cl)c1
Aliases
BDBM50428878 (preferred) 2,4-dichloro-N-[3,5-dichloro-4-[(5-cyano-3-pyridinyl)oxy]phenyl]benzenesulfonamide (source_name) BDBM50428878 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P37231 PPARG;NR1C3
Peroxisome proliferator-activated receptor gamma		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50428878 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50428878 Open - 10.1016/j.bmc.2012.11.058 PMID: 23294830
PubChem CID71525169 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1cncc(Oc2c(Cl)cc(NS(=O)(=O)c3ccc(Cl)cc3Cl)cc2Cl)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055813/BDB055813.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055813/BDB055813.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055813/BDB055813.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055813/BDB055813.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055813/BDB055813.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50428878 IC50 27 nM High DOI: 10.1016/j.bmc.2012.11.058
PMID: 23294830 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50428878 EC50 80 nM High DOI: 10.1016/j.bmc.2012.11.058
PMID: 23294830 		1