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BDBM50346516

E3L053332
Internal ID: BDB053332
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB053332/BDB053332.sdf
Basic Properties
Compound ID
E3L053332
Internal ID
BDB053332
Molecular formula
C22H21NO7S2
Molecular weight
475.544000
Exact mass
475.075944
XLogP
3.3510
TPSA
118.0500
HBA / HBD
6 / 1
Rotatable bonds
8
Heavy atoms / rings
32 / 3
Activity summary
EC50 unknown 15.00000000 nM
1 activity record(s) imported
InChIKey
VGZODMCYFLMFCB-UHFFFAOYSA-N
SMILES
Cc1ccc(S(=O)(=O)Oc2ccc(N(CC(=O)O)S(=O)(=O)c3ccc(C)cc3)cc2)cc1
Aliases
BDBM50346516 (preferred) 2-(4-methyl-N-(4-(tosyloxy)phenyl)phenylsulfonamido)acetic acid (source_name) BDBM50346516 (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:BDBM50346516 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50346516 Open - 10.1016/j.ejmech.2011.03.040 PMID: 21482446
PubChem CID286310 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(S(=O)(=O)Oc2ccc(N(CC(=O)O)S(=O)(=O)c3ccc(C)cc3)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053332/BDB053332.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053332/BDB053332.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053332/BDB053332.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053332/BDB053332.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053332/BDB053332.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50346516 EC50 15 nM High DOI: 10.1016/j.ejmech.2011.03.040
PMID: 21482446 		1