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O-benzyl-L-tyrosine

E3L043064
Internal ID: BDB043064
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB043064/BDB043064.sdf
Basic Properties
Compound ID
E3L043064
Internal ID
BDB043064
Molecular formula
C16H17NO3
Molecular weight
271.316000
Exact mass
271.120843
XLogP
2.2200
TPSA
72.5500
HBA / HBD
3 / 2
Rotatable bonds
6
Heavy atoms / rings
20 / 2
Activity summary
EC50 unknown 2512.00000000 nM
2 activity record(s) imported
InChIKey
KAFHLONDOVSENM-HNNXBMFYSA-N
SMILES
N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O
Aliases
BDBM50000013 (preferred) O-benzyl-L-tyrosine (source_name) BDBM50000013 (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:BDBM50000013 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50000013 Open - 10.1021/jm9804127 PMID: 9836620
PubChem CID725701 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043064/BDB043064.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043064/BDB043064.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043064/BDB043064.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043064/BDB043064.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043064/BDB043064.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50000013 EC50 2512 nM Low DOI: 10.1021/jm9804127
PMID: 9836620 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50000013 Ki <3162 nM Uncertain DOI: 10.1021/jm9804127
PMID: 9836620 		1