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BDBM50382080

E3L054615
Internal ID: BDB054615
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB054615/BDB054615.sdf
Basic Properties
Compound ID
E3L054615
Internal ID
BDB054615
Molecular formula
C24H28ClF3N2O7S2
Molecular weight
613.076000
Exact mass
612.097856
XLogP
5.0090
TPSA
128.7300
HBA / HBD
8 / 1
Rotatable bonds
14
Heavy atoms / rings
39 / 2
Activity summary
EC50 unknown 320.00000000 nM
1 activity record(s) imported
InChIKey
HFCNMKCFAGFADR-CSKARUKUSA-N
SMILES
CCCCCS(=O)(=O)NC(=O)/C=C/c1ccc(OCCCS(C)(=O)=O)cc1Oc1ncc(C(F)(F)F)cc1Cl
Aliases
BDBM50382080 (preferred) (2E)-3-{2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}-4-[3-(methylsulfonyl)propoxy]phenyl}-N-(pentylsulfonyl)acrylamide (source_name) BDBM50382080 (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:BDBM50382080 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50382080 Open - 10.1016/j.bmc.2012.03.036 PMID: 22503460
PubChem CID69078165 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(OCCCS(C)(=O)=O)cc1Oc1ncc(C(F)(F)F)cc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054615/BDB054615.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054615/BDB054615.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054615/BDB054615.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054615/BDB054615.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054615/BDB054615.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50382080 EC50 320 nM Moderate DOI: 10.1016/j.bmc.2012.03.036
PMID: 22503460 		1