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BDBM50524499

E3L059144
Internal ID: BDB059144
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB059144/BDB059144.sdf
Basic Properties
Compound ID
E3L059144
Internal ID
BDB059144
Molecular formula
C18H26O3
Molecular weight
290.403000
Exact mass
290.188195
XLogP
3.9178
TPSA
46.5300
HBA / HBD
2 / 1
Rotatable bonds
5
Heavy atoms / rings
21 / 2
Activity summary
EC50 unknown 15000.00000000 nM
1 activity record(s) imported
InChIKey
HRQSFRCAQXGIMJ-GXTWGEPZSA-N
SMILES
CCCOc1cc(C)c2c(c1C)C[C@H]([C@H](C)C(=O)O)CC2
Aliases
BDBM50524499 (preferred) (2S)-2-[(2R)-5,8-dimethyl-7-propoxy-1,2,3,4-tetrahydronaphthalen-2-yl]propanoic acid (source_name) BDBM50524499 (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:BDBM50524499 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50524499 Open - 10.1016/j.ejmech.2019.04.066 PMID: 31082765
PubChem CID7135379 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCOc1cc(C)c2c(c1C)C[C@H]([C@H](C)C(=O)O)CC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059144/BDB059144.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059144/BDB059144.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059144/BDB059144.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059144/BDB059144.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059144/BDB059144.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50524499 EC50 15000 nM Low DOI: 10.1016/j.ejmech.2019.04.066
PMID: 31082765 		1