< Back to small molecule database

BDBM50428859

E3L055794
Internal ID: BDB055794
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB055794/BDB055794.sdf
Basic Properties
Compound ID
E3L055794
Internal ID
BDB055794
Molecular formula
C22H14Cl3NO3S
Molecular weight
478.784000
Exact mass
476.975997
XLogP
7.3931
TPSA
55.4000
HBA / HBD
3 / 1
Rotatable bonds
5
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 480.00000000 nM
2 activity record(s) imported
InChIKey
HXAQNJVOIBPHCD-UHFFFAOYSA-N
SMILES
O=S(=O)(Nc1ccc(Oc2ccc3ccccc3c2)c(Cl)c1)c1ccc(Cl)cc1Cl
Aliases
BDBM50428859 (preferred) 2,4-dichloro-N-[3-chloro-4-(naphthalen-2-yloxy)phenyl]benzenesulfonamide (source_name) BDBM50428859 (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:BDBM50428859 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50428859 Open - 10.1016/j.bmc.2012.11.058 PMID: 23294830
PubChem CID71525259 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=S(=O)(Nc1ccc(Oc2ccc3ccccc3c2)c(Cl)c1)c1ccc(Cl)cc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055794/BDB055794.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055794/BDB055794.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055794/BDB055794.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055794/BDB055794.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055794/BDB055794.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50428859 IC50 480 nM Moderate DOI: 10.1016/j.bmc.2012.11.058
PMID: 23294830 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50428859 EC50 2000 nM Low DOI: 10.1016/j.bmc.2012.11.058
PMID: 23294830 		1