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BDBM50428876

E3L055811
Internal ID: BDB055811
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB055811/BDB055811.sdf
Basic Properties
Compound ID
E3L055811
Internal ID
BDB055811
Molecular formula
C19H9Cl3F6N2O3S
Molecular weight
565.706000
Exact mass
563.930366
XLogP
7.6725
TPSA
68.2900
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
34 / 3
Activity summary
IC50 unknown 31.00000000 nM
2 activity record(s) imported
InChIKey
PQZDPDLJIUSAGV-UHFFFAOYSA-N
SMILES
O=S(=O)(Nc1cc(C(F)(F)F)c(Oc2cncc(Cl)c2)c(C(F)(F)F)c1)c1ccc(Cl)cc1Cl
Aliases
BDBM50428876 (preferred) 2,4-dichloro-N-[4-[(5-chloro-3-pyridinyl)oxy]-3,5-bis(trifluoromethyl)phenyl]benzenesulfonamide (source_name) BDBM50428876 (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:BDBM50428876 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50428876 Open - 10.1016/j.bmc.2012.11.058 PMID: 23294830
PubChem CID71525168 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=S(=O)(Nc1cc(C(F)(F)F)c(Oc2cncc(Cl)c2)c(C(F)(F)F)c1)c1ccc(Cl)cc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055811/BDB055811.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055811/BDB055811.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055811/BDB055811.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055811/BDB055811.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055811/BDB055811.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50428876 IC50 31 nM High DOI: 10.1016/j.bmc.2012.11.058
PMID: 23294830 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50428876 EC50 100 nM High DOI: 10.1016/j.bmc.2012.11.058
PMID: 23294830 		1