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PPARgamma agonist 7

E3L063096
Internal ID: BDB063096
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB063096/BDB063096.sdf
Basic Properties
Compound ID
E3L063096
Internal ID
BDB063096
Molecular formula
C20H30O6
Molecular weight
366.454000
Exact mass
366.204239
XLogP
2.5724
TPSA
93.0600
HBA / HBD
6 / 2
Rotatable bonds
9
Heavy atoms / rings
26 / 2
Activity summary
Ki unknown 1650.00000000 nM
2 activity record(s) imported
InChIKey
KCJDQTLZAGPZQB-WBYKRSRGSA-N
SMILES
C[C@@H]1OC(=O)/C(=C/CCCCCCCC/C=C2/C(=O)O[C@@H](C)[C@H]2O)[C@@H]1O
Aliases
BDBM50611931 (preferred) PPARgamma agonist 7 (source_name) BDBM50611931 (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:BDBM50611931 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50611931 Open - 10.7270/Q2571H79 PMID: 31865018
PubChem CID156755187 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1OC(=O)/C(=C/CCCCCCCC/C=C2/C(=O)O[C@@H](C)[C@H]2O)[C@@H]1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063096/BDB063096.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063096/BDB063096.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063096/BDB063096.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063096/BDB063096.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063096/BDB063096.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50611931 EC50 4340 nM Low DOI: 10.7270/Q2571H79
PMID: 31865018 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50611931 Ki 1650 nM Low DOI: 10.7270/Q2571H79
PMID: 31865018 		1