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BDBM50382074

E3L054609
Internal ID: BDB054609
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB054609/BDB054609.sdf
Basic Properties
Compound ID
E3L054609
Internal ID
BDB054609
Molecular formula
C25H33N3O7S
Molecular weight
519.620000
Exact mass
519.203921
XLogP
3.8153
TPSA
132.9200
HBA / HBD
8 / 2
Rotatable bonds
14
Heavy atoms / rings
36 / 2
Activity summary
EC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
DQGPXTGUPAEMKA-PKNBQFBNSA-N
SMILES
CCCCCS(=O)(=O)NC(=O)/C=C/c1ccc(OCCOC)cc1Oc1ncc(NC(C)=O)cc1C
Aliases
BDBM50382074 (preferred) (2E)-3-[2-{[5-(acetylamino)-3-methylpyridin-2-yl]oxy}-4-(2-methoxyethoxy)phenyl]-N-(pentylsulfonyl)acrylamide (source_name) BDBM50382074 (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:BDBM50382074 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50382074 Open - 10.1016/j.bmc.2012.03.036 PMID: 22503460
PubChem CID68549591 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(NC(C)=O)cc1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054609/BDB054609.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054609/BDB054609.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054609/BDB054609.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054609/BDB054609.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054609/BDB054609.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50382074 EC50 >10000 nM Low DOI: 10.1016/j.bmc.2012.03.036
PMID: 22503460 		1