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BDBM50428881

E3L055816
Internal ID: BDB055816
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB055816/BDB055816.sdf
Basic Properties
Compound ID
E3L055816
Internal ID
BDB055816
Molecular formula
C19H12Cl4N2O4S
Molecular weight
506.194000
Exact mass
503.927189
XLogP
6.4909
TPSA
85.3600
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
30 / 3
Activity summary
IC50 unknown 12.00000000 nM
2 activity record(s) imported
InChIKey
QKTOTGBNJWCMHA-UHFFFAOYSA-N
SMILES
CC(=O)c1cc(NS(=O)(=O)c2ccc(Cl)cc2Cl)cc(Cl)c1Oc1cncc(Cl)c1
Aliases
BDBM50428881 (preferred) N-[3-acetyl-5-chloro-4-[(5-chloro-3-pyridinyl)oxy]phenyl]-2,4-dichlorobenzenesulfonamide (source_name) BDBM50428881 (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:BDBM50428881 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50428881 Open - 10.1016/j.bmc.2012.11.058 PMID: 23294830
PubChem CID71525167 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)c1cc(NS(=O)(=O)c2ccc(Cl)cc2Cl)cc(Cl)c1Oc1cncc(Cl)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055816/BDB055816.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055816/BDB055816.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055816/BDB055816.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055816/BDB055816.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055816/BDB055816.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50428881 IC50 12 nM High DOI: 10.1016/j.bmc.2012.11.058
PMID: 23294830 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50428881 EC50 30 nM High DOI: 10.1016/j.bmc.2012.11.058
PMID: 23294830 		1