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BDBM50214962

E3L048714
Internal ID: BDB048714
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB048714/BDB048714.sdf
Basic Properties
Compound ID
E3L048714
Internal ID
BDB048714
Molecular formula
C28H26O4
Molecular weight
426.512000
Exact mass
426.183109
XLogP
5.2329
TPSA
55.7600
HBA / HBD
3 / 1
Rotatable bonds
9
Heavy atoms / rings
32 / 3
Activity summary
EC50 > 10000.00000000 nM
2 activity record(s) imported
InChIKey
FTARWHJYMGYXSM-XIJDOWMKSA-N
SMILES
CCO[C@@H](Cc1ccc(OC/C=C(\C#Cc2ccccc2)c2ccccc2)cc1)C(=O)O
Aliases
BDBM50214962 (preferred) (S)-3-[4-(3,5-diphenyl-pent-2-en-4-ynyloxy)-phenyl]-2-ethoxy-propionic acid (source_name) BDBM50214962 (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:BDBM50214962 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50214962 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50214962 Open - 10.1016/j.bmcl.2007.05.051 PMID: 17553681
PubChem CID44432856 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCO[C@@H](Cc1ccc(OC/C=C(\C#Cc2ccccc2)c2ccccc2)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048714/BDB048714.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048714/BDB048714.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048714/BDB048714.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048714/BDB048714.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048714/BDB048714.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50214962 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:BDBM50214962 EC50 >10000 nM Low DOI: 10.1016/j.bmcl.2007.05.051
PMID: 17553681 		1