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BDBM50610573

E3L063067
Internal ID: BDB063067
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB063067/BDB063067.sdf
Basic Properties
Compound ID
E3L063067
Internal ID
BDB063067
Molecular formula
C25H30O4
Molecular weight
394.511000
Exact mass
394.214409
XLogP
5.7293
TPSA
66.7600
HBA / HBD
3 / 2
Rotatable bonds
9
Heavy atoms / rings
29 / 2
Activity summary
Ki unknown 19.00000000 nM
4 activity record(s) imported
InChIKey
WNQYHTVUADEJHB-LDADJPATSA-N
SMILES
COc1cc(CCc2ccccc2)c(C(=O)O)c(O)c1C/C=C(\C)CC=C(C)C
Aliases
BDBM50610573 (preferred) 3-[(2E)-3,6-dimethylhepta-2,5-dienyl]-2-hydroxy-4-methoxy-6-(2-phenylethyl)benzoic acid (source_name) BDBM50610573 (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:BDBM50610573 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50610573 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50610573 Open - 10.7270/Q2988C8B PMID: 33992930
PubChem CID171342616 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(CCc2ccccc2)c(C(=O)O)c(O)c1C/C=C(\C)CC=C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063067/BDB063067.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063067/BDB063067.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063067/BDB063067.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063067/BDB063067.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063067/BDB063067.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50610573 EC50 906 nM Moderate DOI: 10.7270/Q2988C8B
PMID: 33992930 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50610573 Ki 2600 nM Low DOI: 10.7270/Q2988C8B
PMID: 33992930 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50610573 EC50 73 nM High DOI: 10.7270/Q2988C8B
PMID: 33992930 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50610573 Ki 19 nM High DOI: 10.7270/Q2988C8B
PMID: 33992930 		1