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BDBM50398351

E3L055059
Internal ID: BDB055059
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB055059/BDB055059.sdf
Basic Properties
Compound ID
E3L055059
Internal ID
BDB055059
Molecular formula
C19H30O4
Molecular weight
322.445000
Exact mass
322.214409
XLogP
3.9120
TPSA
55.7600
HBA / HBD
4 / 1
Rotatable bonds
8
Heavy atoms / rings
23 / 1
Activity summary
EC50 unknown 10000.00000000 nM
1 activity record(s) imported
InChIKey
YNPVSGZQMXBKIO-CEJKPMKJSA-N
SMILES
CCC1=C[C@@](CC)(C[C@H](/C=C/[C@H](C)O)CC)O/C1=C\C(=O)OC
Aliases
BDBM50398351 (preferred) methyl (2Z)-2-[(5R)-3,5-diethyl-5-[(E,2R,5S)-2-ethyl-5-hydroxyhex-3-enyl]furan-2-ylidene]acetate (source_name) BDBM50398351 (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:BDBM50398351 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50398351 Open - 10.1021/jm300911g PMID: 22934537
PubChem CID66575622 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC1=C[C@@](CC)(C[C@H](/C=C/[C@H](C)O)CC)O/C1=C\C(=O)OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055059/BDB055059.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055059/BDB055059.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055059/BDB055059.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055059/BDB055059.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055059/BDB055059.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50398351 EC50 10000 nM Low DOI: 10.1021/jm300911g
PMID: 22934537 		1