< Back to small molecule database

BDBM50103943

E3L045810
Internal ID: BDB045810
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB045810/BDB045810.sdf
Basic Properties
Compound ID
E3L045810
Internal ID
BDB045810
Molecular formula
C21H21ClN2O5
Molecular weight
416.861000
Exact mass
416.113899
XLogP
4.3897
TPSA
94.6800
HBA / HBD
6 / 1
Rotatable bonds
9
Heavy atoms / rings
29 / 3
Activity summary
EC50 unknown 13.00000000 nM
5 activity record(s) imported
InChIKey
GWIUJHBEHNTEIZ-UHFFFAOYSA-N
SMILES
CC(C)OC(Cc1ccc(OCc2noc(-c3ccc(Cl)cc3)n2)cc1)C(=O)O
Aliases
BDBM50103943 (preferred) 3-(4-((5-(4-Chlorophenyl)-1,2,4-oxadiazol-3-yl)methoxy)phenyl)-2-isopropoxypropanoic acid (source_name) BDBM50103943 (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:BDBM50103943 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50103943 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50103943 Open - 10.1016/s0960-894x(01)00458-9; 10.1016/j.ejmech.2008.01.017; 10.1007/s00044-004-0110-y PMID: 11527737; 18321611
PubChem CID44316521 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)OC(Cc1ccc(OCc2noc(-c3ccc(Cl)cc3)n2)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045810/BDB045810.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045810/BDB045810.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045810/BDB045810.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045810/BDB045810.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045810/BDB045810.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50103943 EC50 77090300 nM Low DOI: 10.1007/s00044-004-0110-y 1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50103943 EC50 13 nM High DOI: 10.1016/j.ejmech.2008.01.017
PMID: 18321611 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50103943 EC50 13 nM High DOI: 10.1016/s0960-894x(01)00458-9
PMID: 11527737 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50103943 EC50 20 nM High DOI: 10.1016/s0960-894x(01)00458-9
PMID: 11527737 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50103943 EC50 20 nM High DOI: 10.1016/j.ejmech.2008.01.017
PMID: 18321611 		1