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BDBM50372109

E3L054321
Internal ID: BDB054321
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB054321/BDB054321.sdf
Basic Properties
Compound ID
E3L054321
Internal ID
BDB054321
Molecular formula
C29H25ClN2O5
Molecular weight
516.981000
Exact mass
516.145200
XLogP
5.5836
TPSA
92.8700
HBA / HBD
5 / 1
Rotatable bonds
9
Heavy atoms / rings
37 / 5
Activity summary
EC50 unknown 130.00000000 nM
4 activity record(s) imported
InChIKey
SDFVRVMCCOASEM-UHFFFAOYSA-N
SMILES
Cc1oc(-c2ccccc2)nc1CCOc1cccc(CC2C(=O)N(c3ccc(Cl)cc3)C2C(=O)O)c1
Aliases
BDBM50372109 (preferred) 1-(4-Chlorophenyl)-3-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-4-oxoazetidine-2-carboxylic acid (source_name) BDBM50372109 (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:BDBM50372109 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50372109 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50372109 Open - 10.1016/j.bmcl.2008.01.126 PMID: 18291645
PubChem CID44453962 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1oc(-c2ccccc2)nc1CCOc1cccc(CC2C(=O)N(c3ccc(Cl)cc3)C2C(=O)O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054321/BDB054321.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054321/BDB054321.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054321/BDB054321.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054321/BDB054321.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054321/BDB054321.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50372109 IC50 1400 nM Low DOI: 10.1016/j.bmcl.2008.01.126
PMID: 18291645 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50372109 EC50 230 nM Moderate DOI: 10.1016/j.bmcl.2008.01.126
PMID: 18291645 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50372109 IC50 360 nM Moderate DOI: 10.1016/j.bmcl.2008.01.126
PMID: 18291645 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50372109 EC50 130 nM Moderate DOI: 10.1016/j.bmcl.2008.01.126
PMID: 18291645 		1