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BDBM50382076

E3L054611
Internal ID: BDB054611
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB054611/BDB054611.sdf
Basic Properties
Compound ID
E3L054611
Internal ID
BDB054611
Molecular formula
C25H28ClF3N2O6S
Molecular weight
577.021000
Exact mass
576.130870
XLogP
5.7533
TPSA
103.8200
HBA / HBD
7 / 1
Rotatable bonds
14
Heavy atoms / rings
38 / 3
Activity summary
EC50 unknown 6.20000000 nM
1 activity record(s) imported
InChIKey
ZOOSHEJINWRHHY-UXBLZVDNSA-N
SMILES
CCCCCS(=O)(=O)NC(=O)/C=C/c1ccc(OCCOC2CC2)cc1Oc1ncc(C(F)(F)F)cc1Cl
Aliases
BDBM50382076 (preferred) (2E)-3-{2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}-4-[2-(cyclopropyloxy)ethoxy]phenyl}-N-(pentylsulfonyl)acrylamide (source_name) BDBM50382076 (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:BDBM50382076 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50382076 Open - 10.1016/j.bmc.2012.03.036 PMID: 22503460
PubChem CID68549573 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(OCCOC2CC2)cc1Oc1ncc(C(F)(F)F)cc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054611/BDB054611.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054611/BDB054611.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054611/BDB054611.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054611/BDB054611.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054611/BDB054611.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50382076 EC50 6.2 nM Very high DOI: 10.1016/j.bmc.2012.03.036
PMID: 22503460 		1