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BDBM50382055

E3L054590
Internal ID: BDB054590
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB054590/BDB054590.sdf
Basic Properties
Compound ID
E3L054590
Internal ID
BDB054590
Molecular formula
C23H26ClF3N2O6S
Molecular weight
550.983000
Exact mass
550.115220
XLogP
5.2207
TPSA
103.8200
HBA / HBD
7 / 1
Rotatable bonds
13
Heavy atoms / rings
36 / 2
Activity summary
EC50 unknown 15.00000000 nM
3 activity record(s) imported
InChIKey
SCGVVJKHPNMMJC-VQHVLOKHSA-N
SMILES
CCCCCS(=O)(=O)NC(=O)/C=C/c1ccc(OCCOC)cc1Oc1ncc(C(F)(F)F)cc1Cl
Aliases
BDBM50382055 (preferred) (2E)-3-[2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}-4-(2-methoxyethoxy)phenyl]-N-(pentylsulfonyl)acrylamide (source_name) BDBM50382055 (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:BDBM50382055 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50382055 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50382055 Open - 10.1016/j.bmc.2012.03.036 PMID: 22503460
PubChem CID16036021 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(C(F)(F)F)cc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054590/BDB054590.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054590/BDB054590.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054590/BDB054590.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054590/BDB054590.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054590/BDB054590.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50382055 EC50 >10000 nM Low DOI: 10.1016/j.bmc.2012.03.036
PMID: 22503460 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50382055 IC50 330 nM Moderate DOI: 10.1016/j.bmc.2012.03.036
PMID: 22503460 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50382055 EC50 15 nM High DOI: 10.1016/j.bmc.2012.03.036
PMID: 22503460 		1