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BDBM50372120

E3L054332
Internal ID: BDB054332
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB054332/BDB054332.sdf
Basic Properties
Compound ID
E3L054332
Internal ID
BDB054332
Molecular formula
C30H28N2O6
Molecular weight
512.562000
Exact mass
512.194737
XLogP
4.9388
TPSA
102.1000
HBA / HBD
6 / 1
Rotatable bonds
10
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 3400.00000000 nM
3 activity record(s) imported
InChIKey
WTRWFOXPPRLKFP-XNMGPUDCSA-N
SMILES
COc1ccc(N2C(=O)[C@H](Cc3ccc(OCCc4nc(-c5ccccc5)oc4C)cc3)[C@@H]2C(=O)O)cc1
Aliases
BDBM50372120 (preferred) (2R,3R)-1-(4-methoxyphenyl)-3-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-4-oxoazetidine-2-carboxylic acid (source_name) BDBM50372120 (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:BDBM50372120 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50372120 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50372120 Open - 10.1016/j.bmcl.2008.01.126 PMID: 18291645
PubChem CID44453644 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(N2C(=O)[C@H](Cc3ccc(OCCc4nc(-c5ccccc5)oc4C)cc3)[C@@H]2C(=O)O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054332/BDB054332.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054332/BDB054332.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054332/BDB054332.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054332/BDB054332.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054332/BDB054332.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50372120 IC50 >15000 nM Low DOI: 10.1016/j.bmcl.2008.01.126
PMID: 18291645 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50372120 EC50 >7500 nM Low DOI: 10.1016/j.bmcl.2008.01.126
PMID: 18291645 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50372120 IC50 3400 nM Low DOI: 10.1016/j.bmcl.2008.01.126
PMID: 18291645 		1