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Trp-Arg

E3L050387
Internal ID: BDB050387
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB050387/BDB050387.sdf
Basic Properties
Compound ID
E3L050387
Internal ID
BDB050387
Molecular formula
C17H24N6O3
Molecular weight
360.418000
Exact mass
360.190989
XLogP
-0.3393
TPSA
172.6100
HBA / HBD
4 / 6
Rotatable bonds
9
Heavy atoms / rings
26 / 2
Activity summary
IC50 unknown 15400.00000000 nM
1 activity record(s) imported
InChIKey
LCPVBXOHXMBLFW-JSGCOSHPSA-N
SMILES
NC(N)=NCCC[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)O
Aliases
BDBM50266680 (preferred) Trp-Arg (source_name) BDBM50266680 (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:BDBM50266680 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50266680 Open - 10.1016/j.ejmech.2008.01.032 PMID: 18329752
PubChem CID25186251 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(N)=NCCC[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050387/BDB050387.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050387/BDB050387.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050387/BDB050387.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050387/BDB050387.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050387/BDB050387.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50266680 IC50 15400 nM Low DOI: 10.1016/j.ejmech.2008.01.032
PMID: 18329752 		1