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15-Deoxy-delta12,14-prostaglandin

E3L050538
Internal ID: BDB050538
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB050538/BDB050538.sdf
Basic Properties
Compound ID
E3L050538
Internal ID
BDB050538
Molecular formula
C20H28O3
Molecular weight
316.441000
Exact mass
316.203845
XLogP
5.0056
TPSA
54.3700
HBA / HBD
2 / 1
Rotatable bonds
11
Heavy atoms / rings
23 / 1
Activity summary
Kd unknown 2000.00000000 nM
1 activity record(s) imported
InChIKey
VHRUMKCAEVRUBK-GODQJPCRSA-N
SMILES
CCCCC/C=C/C=C1/C(=O)C=C[C@@H]1C/C=C\CCCC(=O)O
Aliases
BDBM50270612 (preferred) 15-Deoxy-delta12,14-prostaglandin (source_name) BDBM50270612 (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:BDBM50270612 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50270612 Open - 10.1021/jm101360s PMID: 22260081
PubChem CID5311211 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCC/C=C/C=C1/C(=O)C=C[C@@H]1C/C=C\CCCC(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050538/BDB050538.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050538/BDB050538.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050538/BDB050538.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050538/BDB050538.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050538/BDB050538.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50270612 Kd 2000 nM Low DOI: 10.1021/jm101360s
PMID: 22260081 		1