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BDBM50333775

E3L052942
Internal ID: BDB052942
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB052942/BDB052942.sdf
Basic Properties
Compound ID
E3L052942
Internal ID
BDB052942
Molecular formula
C24H23F3N2O4S
Molecular weight
492.519000
Exact mass
492.133063
XLogP
6.2400
TPSA
81.0100
HBA / HBD
6 / 1
Rotatable bonds
9
Heavy atoms / rings
34 / 3
Activity summary
EC50 unknown 120.00000000 nM
2 activity record(s) imported
InChIKey
ICMQWDRNYHZLHQ-VUTHCHCSSA-N
SMILES
CC/C(=N\OCc1sc(-c2ccc(C(F)(F)F)cc2)nc1C)c1ccc(OCC(=O)O)c(C)c1
Aliases
BDBM50333775 (preferred) (E)-2-(2-methyl-4-(1-(((4-methyl-2-(4-(trifluoromethyl)-phenyl)thiazol-5-yl)methoxy)imino)propyl)phenoxy)acetic acid (source_name) BDBM50333775 (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:BDBM50333775 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50333775 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50333775 Open - 10.1016/j.bmc.2010.12.023 PMID: 21215640
PubChem CID51346913 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC/C(=N\OCc1sc(-c2ccc(C(F)(F)F)cc2)nc1C)c1ccc(OCC(=O)O)c(C)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052942/BDB052942.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052942/BDB052942.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052942/BDB052942.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052942/BDB052942.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052942/BDB052942.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50333775 EC50 120 nM Moderate DOI: 10.1016/j.bmc.2010.12.023
PMID: 21215640 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50333775 EC50 800 nM Moderate DOI: 10.1016/j.bmc.2010.12.023
PMID: 21215640 		1