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(3E,4R,5S)-3-butylidene-4-hydroxy-5-methyloxolan-2-one

E3L063094
Internal ID: BDB063094
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB063094/BDB063094.sdf
Basic Properties
Compound ID
E3L063094
Internal ID
BDB063094
Molecular formula
C9H14O3
Molecular weight
170.208000
Exact mass
170.094294
XLogP
1.0191
TPSA
46.5300
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
12 / 1
Activity summary
EC50 unknown 19030.00000000 nM
2 activity record(s) imported
InChIKey
WQLMRKLWOQAVAU-MMIQFEHNSA-N
SMILES
CCC/C=C1/C(=O)O[C@@H](C)[C@@H]1O
Aliases
BDBM50611929 (preferred) (3E,4R,5S)-3-butylidene-4-hydroxy-5-methyloxolan-2-one (source_name) BDBM50611929 (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:BDBM50611929 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50611929 Open - 10.7270/Q2571H79 PMID: 31865018
PubChem CID171349158 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC/C=C1/C(=O)O[C@@H](C)[C@@H]1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063094/BDB063094.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063094/BDB063094.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063094/BDB063094.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063094/BDB063094.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063094/BDB063094.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50611929 EC50 19030 nM Low DOI: 10.7270/Q2571H79
PMID: 31865018 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50611929 Ki 22000 nM Low DOI: 10.7270/Q2571H79
PMID: 31865018 		1