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BDBM50344340

E3L053293
Internal ID: BDB053293
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB053293/BDB053293.sdf
Basic Properties
Compound ID
E3L053293
Internal ID
BDB053293
Molecular formula
C21H25NO4
Molecular weight
355.434000
Exact mass
355.178358
XLogP
3.5869
TPSA
75.6300
HBA / HBD
3 / 2
Rotatable bonds
8
Heavy atoms / rings
26 / 2
Activity summary
EC50 unknown 100.00000000 nM
4 activity record(s) imported
InChIKey
DUQDIFIIEUZSTQ-UHFFFAOYSA-N
SMILES
CCC(Cc1ccc(OC)c(CNC(=O)c2ccc(C)cc2)c1)C(=O)O
Aliases
BDBM50344340 (preferred) rac-2-(3-(4-Methylbenzamidomethyl)-4-methoxybenzyl)butanoic acid (source_name) BDBM50344340 (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:BDBM50344340 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50344340 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50344340 Open - 10.1016/j.bmc.2011.03.064; 10.1016/j.bmcl.2007.12.001 PMID: 21530275; 18162399
PubChem CID44454364 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(Cc1ccc(OC)c(CNC(=O)c2ccc(C)cc2)c1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053293/BDB053293.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053293/BDB053293.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053293/BDB053293.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053293/BDB053293.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053293/BDB053293.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50344340 EC50 100 nM High DOI: 10.1016/j.bmc.2011.03.064
PMID: 21530275 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50344340 EC50 100 nM High DOI: 10.1016/j.bmcl.2007.12.001
PMID: 18162399 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50344340 EC50 9600 nM Low DOI: 10.1016/j.bmc.2011.03.064
PMID: 21530275 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50344340 EC50 9400 nM Low DOI: 10.1016/j.bmcl.2007.12.001
PMID: 18162399 		1