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BDBM50372108

E3L054320
Internal ID: BDB054320
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB054320/BDB054320.sdf
Basic Properties
Compound ID
E3L054320
Internal ID
BDB054320
Molecular formula
C29H27N3O6
Molecular weight
513.550000
Exact mass
513.189986
XLogP
4.3338
TPSA
114.9900
HBA / HBD
7 / 1
Rotatable bonds
10
Heavy atoms / rings
38 / 5
Activity summary
EC50 unknown 70.00000000 nM
4 activity record(s) imported
InChIKey
KJPHCDRIBYSNBO-UHFFFAOYSA-N
SMILES
COc1ccc(N2C(=O)C(Cc3cccc(OCCc4nc(-c5ccccc5)oc4C)c3)C2C(=O)O)cn1
Aliases
BDBM50372108 (preferred) 1-(6-Methoxy-3-pyridinyl)-3-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-4-oxoazetidine-2-carboxylic acid (source_name) BDBM50372108 (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:BDBM50372108 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50372108 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50372108 Open - 10.1016/j.bmcl.2008.01.126 PMID: 18291645
PubChem CID44453940 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(N2C(=O)C(Cc3cccc(OCCc4nc(-c5ccccc5)oc4C)c3)C2C(=O)O)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054320/BDB054320.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054320/BDB054320.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054320/BDB054320.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054320/BDB054320.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054320/BDB054320.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50372108 IC50 1300 nM Low DOI: 10.1016/j.bmcl.2008.01.126
PMID: 18291645 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50372108 EC50 90 nM High DOI: 10.1016/j.bmcl.2008.01.126
PMID: 18291645 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50372108 IC50 230 nM Moderate DOI: 10.1016/j.bmcl.2008.01.126
PMID: 18291645 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50372108 EC50 70 nM High DOI: 10.1016/j.bmcl.2008.01.126
PMID: 18291645 		1