< Back to small molecule database

BDBM50297888

E3L051376
Internal ID: BDB051376
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB051376/BDB051376.sdf
Basic Properties
Compound ID
E3L051376
Internal ID
BDB051376
Molecular formula
C27H30O4S
Molecular weight
450.600000
Exact mass
450.186480
XLogP
6.9370
TPSA
55.7600
HBA / HBD
4 / 1
Rotatable bonds
13
Heavy atoms / rings
32 / 3
Activity summary
EC50 unknown 110.00000000 nM
2 activity record(s) imported
InChIKey
PMSKZXYPUKICSQ-UHFFFAOYSA-N
SMILES
CCCCC(Sc1ccc(OCCCOc2ccc(-c3ccccc3)cc2)cc1)C(=O)O
Aliases
BDBM50297888 (preferred) 2-(4-(3-(Biphenyl-4-yloxy)propoxy)phenylthio)hexanoic acid (source_name) BDBM50297888 (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:BDBM50297888 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50297888 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50297888 Open - 10.1016/j.bmcl.2009.05.057 PMID: 19556125
PubChem CID45269452 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCC(Sc1ccc(OCCCOc2ccc(-c3ccccc3)cc2)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051376/BDB051376.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051376/BDB051376.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051376/BDB051376.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051376/BDB051376.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051376/BDB051376.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50297888 EC50 110 nM Moderate DOI: 10.1016/j.bmcl.2009.05.057
PMID: 19556125 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50297888 EC50 540 nM Moderate DOI: 10.1016/j.bmcl.2009.05.057
PMID: 19556125 		1