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L-Tryptophan-L-2-aminoadipic acid

E3L050384
Internal ID: BDB050384
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB050384/BDB050384.sdf
Basic Properties
Compound ID
E3L050384
Internal ID
BDB050384
Molecular formula
C17H21N3O5
Molecular weight
347.371000
Exact mass
347.148121
XLogP
0.8620
TPSA
145.5100
HBA / HBD
4 / 5
Rotatable bonds
9
Heavy atoms / rings
25 / 2
Activity summary
IC50 unknown 15100.00000000 nM
1 activity record(s) imported
InChIKey
LKKDYAZRMNSFJN-JSGCOSHPSA-N
SMILES
N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC(=O)O)C(=O)O
Aliases
BDBM50266633 (preferred) L-Tryptophan-L-2-aminoadipic acid (source_name) BDBM50266633 (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:BDBM50266633 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50266633 Open - 10.1016/j.ejmech.2008.01.032 PMID: 18329752
PubChem CID25185696 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC(=O)O)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050384/BDB050384.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050384/BDB050384.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050384/BDB050384.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050384/BDB050384.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050384/BDB050384.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50266633 IC50 15100 nM Low DOI: 10.1016/j.ejmech.2008.01.032
PMID: 18329752 		1