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BDBM50188258

E3L047885
Internal ID: BDB047885
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB047885/BDB047885.sdf
Basic Properties
Compound ID
E3L047885
Internal ID
BDB047885
Molecular formula
C23H19Cl3N2O5
Molecular weight
509.773000
Exact mass
508.035955
XLogP
5.6151
TPSA
101.6600
HBA / HBD
5 / 2
Rotatable bonds
9
Heavy atoms / rings
33 / 4
Activity summary
EC50 unknown 1670.00000000 nM
2 activity record(s) imported
InChIKey
GSIWZVSUBWAXOJ-UHFFFAOYSA-N
SMILES
O=C(O)Cc1ccc(-c2noc(C3CC3)c2C(=O)NCCOc2ccc(Cl)cc2Cl)c(Cl)c1
Aliases
BDBM50188258 (preferred) 2-(3-Chloro-4-(5-cyclopropyl-4-((2-(2,4-dichlorophenoxy)ethyl)carbamoyl)isoxazol-3-yl)phenyl)acetic acid (source_name) BDBM50188258 (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:BDBM50188258 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50188258 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50188258 Open - 10.1016/j.bmcl.2006.05.055 PMID: 16750626
PubChem CID44414927 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)Cc1ccc(-c2noc(C3CC3)c2C(=O)NCCOc2ccc(Cl)cc2Cl)c(Cl)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047885/BDB047885.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047885/BDB047885.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047885/BDB047885.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047885/BDB047885.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047885/BDB047885.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50188258 EC50 1670 nM Low DOI: 10.1016/j.bmcl.2006.05.055
PMID: 16750626 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50188258 EC50 3230 nM Low DOI: 10.1016/j.bmcl.2006.05.055
PMID: 16750626 		1