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BDBM50372110

E3L054322
Internal ID: BDB054322
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB054322/BDB054322.sdf
Basic Properties
Compound ID
E3L054322
Internal ID
BDB054322
Molecular formula
C29H25FN2O5
Molecular weight
500.526000
Exact mass
500.174750
XLogP
5.0693
TPSA
92.8700
HBA / HBD
5 / 1
Rotatable bonds
9
Heavy atoms / rings
37 / 5
Activity summary
EC50 unknown 11.00000000 nM
4 activity record(s) imported
InChIKey
XUCFNKPVYCHTKK-UHFFFAOYSA-N
SMILES
Cc1oc(-c2ccccc2)nc1CCOc1cccc(CC2C(=O)N(c3ccc(F)cc3)C2C(=O)O)c1
Aliases
BDBM50372110 (preferred) 1-(4-Fluorophenyl)-3-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-4-oxoazetidine-2-carboxylic acid (source_name) BDBM50372110 (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:BDBM50372110 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50372110 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50372110 Open - 10.1016/j.bmcl.2008.01.126 PMID: 18291645
PubChem CID44453988 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(F)cc3)C2C(=O)O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054322/BDB054322.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054322/BDB054322.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054322/BDB054322.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054322/BDB054322.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054322/BDB054322.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50372110 IC50 2400 nM Low DOI: 10.1016/j.bmcl.2008.01.126
PMID: 18291645 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50372110 EC50 11 nM High DOI: 10.1016/j.bmcl.2008.01.126
PMID: 18291645 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50372110 IC50 180 nM Moderate DOI: 10.1016/j.bmcl.2008.01.126
PMID: 18291645 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50372110 EC50 30 nM High DOI: 10.1016/j.bmcl.2008.01.126
PMID: 18291645 		1