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(2S)-2-(4-benzylphenoxy)-3-phenylpropanoic acid

E3L051406
Internal ID: BDB051406
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB051406/BDB051406.sdf
Basic Properties
Compound ID
E3L051406
Internal ID
BDB051406
Molecular formula
C22H20O3
Molecular weight
332.399000
Exact mass
332.141244
XLogP
4.3521
TPSA
46.5300
HBA / HBD
2 / 1
Rotatable bonds
7
Heavy atoms / rings
25 / 3
Activity summary
EC50 unknown 12.00000000 nM
9 activity record(s) imported
InChIKey
YVAQXSJDDQRTTP-NRFANRHFSA-N
SMILES
O=C(O)[C@H](Cc1ccccc1)Oc1ccc(Cc2ccccc2)cc1
Aliases
BDBM50299109 (preferred) (2S)-2-(4-benzylphenoxy)-3-phenylpropanoic acid (source_name) BDBM50299109 (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:BDBM50299109 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50299109 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50299109 Open - 10.1021/jm900941b; 10.1016/j.ejmech.2013.02.015 PMID: 19775169; 23502212
PubChem CID44241499 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)[C@H](Cc1ccccc1)Oc1ccc(Cc2ccccc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051406/BDB051406.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051406/BDB051406.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051406/BDB051406.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051406/BDB051406.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051406/BDB051406.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50299109 EC50 16 nM High DOI: 10.1021/jm900941b
PMID: 19775169 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50299109 EC50 40 nM High DOI: 10.1016/j.ejmech.2013.02.015
PMID: 23502212 		2 source records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50299109 EC50 400 nM Moderate DOI: 10.1016/j.ejmech.2013.02.015
PMID: 23502212 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50299109 EC50 12 nM High DOI: 10.1021/jm900941b
PMID: 19775169 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50299109 EC50 600 nM Moderate DOI: 10.1016/j.ejmech.2013.02.015
PMID: 23502212 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50299109 EC50 572 nM Moderate DOI: 10.1021/jm900941b
PMID: 19775169 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50299109 EC50 580 nM Moderate DOI: 10.1021/jm900941b
PMID: 19775169 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50299109 EC50 575 nM Moderate DOI: 10.1016/j.ejmech.2013.02.015
PMID: 23502212 		1