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BDBM50333776

E3L052943
Internal ID: BDB052943
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB052943/BDB052943.sdf
Basic Properties
Compound ID
E3L052943
Internal ID
BDB052943
Molecular formula
C28H29F3N2O4S
Molecular weight
546.611000
Exact mass
546.180013
XLogP
7.4103
TPSA
81.0100
HBA / HBD
6 / 1
Rotatable bonds
9
Heavy atoms / rings
38 / 4
Activity summary
EC50 unknown 1000.00000000 nM
2 activity record(s) imported
InChIKey
RYEAHDYVEBVUFB-MHTZHOPKSA-N
SMILES
Cc1cc(/C(=N/OCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)C2CCCCC2)ccc1OCC(=O)O
Aliases
BDBM50333776 (preferred) (E)-2-(4-(Cyclohexyl(((4-methyl-2-(4-(trifluoromethyl)-phenyl)thiazol-5-yl)methoxy)imino)methyl)phenoxy)acetic acid (source_name) BDBM50333776 (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:BDBM50333776 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50333776 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50333776 Open - 10.1016/j.bmc.2010.12.023 PMID: 21215640
PubChem CID24949919 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(/C(=N/OCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)C2CCCCC2)ccc1OCC(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052943/BDB052943.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052943/BDB052943.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052943/BDB052943.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052943/BDB052943.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052943/BDB052943.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50333776 EC50 1600 nM Low DOI: 10.1016/j.bmc.2010.12.023
PMID: 21215640 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50333776 EC50 1000 nM Moderate DOI: 10.1016/j.bmc.2010.12.023
PMID: 21215640 		1