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BDBM50344222

E3L053273
Internal ID: BDB053273
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB053273/BDB053273.sdf
Basic Properties
Compound ID
E3L053273
Internal ID
BDB053273
Molecular formula
C26H27ClN2O5
Molecular weight
482.964000
Exact mass
482.160850
XLogP
6.4609
TPSA
98.5900
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
34 / 4
Activity summary
EC50 > 10000.00000000 nM
2 activity record(s) imported
InChIKey
IVLJMWRLXBXCHZ-UHFFFAOYSA-N
SMILES
CC(C)(Oc1ccc2c(CCc3nc(-c4ccccc4Cl)oc3C(C)(C)C)noc2c1)C(=O)O
Aliases
BDBM50344222 (preferred) 2-[3-[2-[5-tert-Butyl-2-(2-chlorophenyl)-4-oxazolyl]ethyl]-1,2-benzisoxazol-6-yloxy]-2-methylpropionic acid (source_name) BDBM50344222 (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:BDBM50344222 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50344222 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50344222 Open - 10.1016/j.bmc.2011.03.053 PMID: 21515063
PubChem CID54587728 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(Oc1ccc2c(CCc3nc(-c4ccccc4Cl)oc3C(C)(C)C)noc2c1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053273/BDB053273.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053273/BDB053273.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053273/BDB053273.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053273/BDB053273.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053273/BDB053273.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50344222 EC50 >10000 nM Low DOI: 10.1016/j.bmc.2011.03.053
PMID: 21515063 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50344222 EC50 >10000 nM Low DOI: 10.1016/j.bmc.2011.03.053
PMID: 21515063 		1