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BDBM50382072

E3L054607
Internal ID: BDB054607
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB054607/BDB054607.sdf
Basic Properties
Compound ID
E3L054607
Internal ID
BDB054607
Molecular formula
C22H26Cl2N2O6S
Molecular weight
517.431000
Exact mass
516.088863
XLogP
4.8553
TPSA
103.8200
HBA / HBD
7 / 1
Rotatable bonds
13
Heavy atoms / rings
33 / 2
Activity summary
EC50 unknown 190.00000000 nM
1 activity record(s) imported
InChIKey
REBPRQNYBGIGJK-VQHVLOKHSA-N
SMILES
CCCCCS(=O)(=O)NC(=O)/C=C/c1ccc(OCCOC)cc1Oc1ncc(Cl)cc1Cl
Aliases
BDBM50382072 (preferred) (2E)-3-[2-[(3,5-dichloropyridin-2-yl)oxy]-4-(2-methoxyethoxy)phenyl]-N-(pentylsulfonyl)acrylamide (source_name) BDBM50382072 (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:BDBM50382072 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50382072 Open - 10.1016/j.bmc.2012.03.036 PMID: 22503460
PubChem CID68553911 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCS(=O)(=O)NC(=O)/C=C/c1ccc(OCCOC)cc1Oc1ncc(Cl)cc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054607/BDB054607.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054607/BDB054607.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054607/BDB054607.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054607/BDB054607.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054607/BDB054607.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50382072 EC50 190 nM Moderate DOI: 10.1016/j.bmc.2012.03.036
PMID: 22503460 		1