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BDBM50214952

E3L048706
Internal ID: BDB048706
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB048706/BDB048706.sdf
Basic Properties
Compound ID
E3L048706
Internal ID
BDB048706
Molecular formula
C34H30O4S
Molecular weight
534.677000
Exact mass
534.186480
XLogP
7.6178
TPSA
55.7600
HBA / HBD
4 / 1
Rotatable bonds
10
Heavy atoms / rings
39 / 4
Activity summary
EC50 > 10000.00000000 nM
2 activity record(s) imported
InChIKey
MAIMCUBAFTYMHJ-TWGQIWQCSA-N
SMILES
COc1ccc(C#CC(/C=C\CSc2ccc(OCC(=O)O)c(C)c2)c2ccc(-c3ccccc3)cc2)cc1
Aliases
BDBM50214952 (preferred) {4-[(Z)-4-biphenyl-4-yl-6-(4-methoxy-phenyl)-hex-2-en-5-ynylsulfanyl]-2-methyl-phenoxy}-acetic acid (source_name) BDBM50214952 (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:BDBM50214952 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50214952 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50214952 Open - 10.1016/j.bmcl.2007.05.051 PMID: 17553681
PubChem CID44432835 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C#CC(/C=C\CSc2ccc(OCC(=O)O)c(C)c2)c2ccc(-c3ccccc3)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048706/BDB048706.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048706/BDB048706.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048706/BDB048706.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048706/BDB048706.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048706/BDB048706.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50214952 EC50 >10000 nM Low DOI: 10.1016/j.bmcl.2007.05.051
PMID: 17553681 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50214952 EC50 >10000 nM Low DOI: 10.1016/j.bmcl.2007.05.051
PMID: 17553681 		1