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BDBM50317126

E3L052382
Internal ID: BDB052382
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB052382/BDB052382.sdf
Basic Properties
Compound ID
E3L052382
Internal ID
BDB052382
Molecular formula
C28H25ClN2O6
Molecular weight
520.969000
Exact mass
520.140114
XLogP
6.5290
TPSA
102.1000
HBA / HBD
6 / 1
Rotatable bonds
9
Heavy atoms / rings
37 / 4
Activity summary
EC50 unknown 22.00000000 nM
2 activity record(s) imported
InChIKey
YFAZIOINMOYXDH-IBGZPJMESA-N
SMILES
Cc1cccc(OC(=O)N(CC(=O)O)[C@@H](C)c2cccc(OCc3coc(-c4ccc(Cl)cc4)n3)c2)c1
Aliases
BDBM50317126 (preferred) (S)-2-((1-(3-((2-(4-chlorophenyl)oxazol-4-yl)methoxy)phenyl)ethyl)(m-tolyloxycarbonyl)amino)acetic acid (source_name) BDBM50317126 (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:BDBM50317126 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50317126 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50317126 Open - 10.1016/j.bmcl.2010.03.019 PMID: 20356736
PubChem CID46889047 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc(OC(=O)N(CC(=O)O)[C@@H](C)c2cccc(OCc3coc(-c4ccc(Cl)cc4)n3)c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052382/BDB052382.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052382/BDB052382.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052382/BDB052382.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052382/BDB052382.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052382/BDB052382.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50317126 EC50 22 nM High DOI: 10.1016/j.bmcl.2010.03.019
PMID: 20356736 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50317126 EC50 571 nM Moderate DOI: 10.1016/j.bmcl.2010.03.019
PMID: 20356736 		1