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BDBM50333979

E3L052955
Internal ID: BDB052955
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB052955/BDB052955.sdf
Basic Properties
Compound ID
E3L052955
Internal ID
BDB052955
Molecular formula
C24H22Cl2N2O5
Molecular weight
489.355000
Exact mass
488.090577
XLogP
6.4700
TPSA
98.5900
HBA / HBD
6 / 1
Rotatable bonds
8
Heavy atoms / rings
33 / 4
Activity summary
EC50 unknown 10000.00000000 nM
6 activity record(s) imported
InChIKey
JDTVEJCQPMSSOE-UHFFFAOYSA-N
SMILES
Cc1cc2c(CCc3nc(-c4ccc(Cl)cc4Cl)oc3C(C)C)noc2cc1OCC(=O)O
Aliases
BDBM50333979 (preferred) 2-(3-(2-(2-(2,4-Dichlorophenyl)-5-isopropyloxazol-4-yl)ethyl)-5-methylbenzo[d]isoxazol-6-yloxy)acetic acid (source_name) BDBM50333979 (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:BDBM50333979 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50333979 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50333979 Open - 10.1016/j.bmcl.2010.11.030; 10.1016/j.bmc.2011.03.053 PMID: 21112784; 21515063
PubChem CID21928218 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc2c(CCc3nc(-c4ccc(Cl)cc4Cl)oc3C(C)C)noc2cc1OCC(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052955/BDB052955.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052955/BDB052955.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052955/BDB052955.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052955/BDB052955.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052955/BDB052955.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50333979 EC50 10000 nM Low DOI: 10.1016/j.bmcl.2010.11.030
PMID: 21112784 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50333979 EC50 >10000 nM Low DOI: 10.1016/j.bmcl.2010.11.030
PMID: 21112784 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50333979 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:BDBM50333979 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:BDBM50333979 EC50 >10000 nM Low DOI: 10.1016/j.bmcl.2010.11.030
PMID: 21112784 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50333979 EC50 10000 nM Low DOI: 10.1016/j.bmcl.2010.11.030
PMID: 21112784 		1