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BDBM50344334

E3L053287
Internal ID: BDB053287
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB053287/BDB053287.sdf
Basic Properties
Compound ID
E3L053287
Internal ID
BDB053287
Molecular formula
C26H26ClNO5
Molecular weight
467.949000
Exact mass
467.149951
XLogP
5.7242
TPSA
84.8600
HBA / HBD
4 / 2
Rotatable bonds
10
Heavy atoms / rings
33 / 3
Activity summary
EC50 unknown 15.00000000 nM
2 activity record(s) imported
InChIKey
DPMJMRCDAHDVSG-SFHVURJKSA-N
SMILES
CC[C@@H](Cc1ccc(OC)c(CNC(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)c1)C(=O)O
Aliases
BDBM50344334 (preferred) (S)-2-(3-((4-(4-Chlorophenoxy)benzamido)methyl)-4-methoxybenzyl)butanoic acid (source_name) BDBM50344334 (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:BDBM50344334 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50344334 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50344334 Open - 10.1016/j.bmc.2011.03.064 PMID: 21530275
PubChem CID54580530 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@H](Cc1ccc(OC)c(CNC(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)c1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053287/BDB053287.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053287/BDB053287.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053287/BDB053287.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053287/BDB053287.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053287/BDB053287.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50344334 EC50 15 nM High DOI: 10.1016/j.bmc.2011.03.064
PMID: 21530275 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50344334 EC50 830 nM Moderate DOI: 10.1016/j.bmc.2011.03.064
PMID: 21530275 		1