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BDBM50312482

E3L052071
Internal ID: BDB052071
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB052071/BDB052071.sdf
Basic Properties
Compound ID
E3L052071
Internal ID
BDB052071
Molecular formula
C28H25F3N4O6S
Molecular weight
602.591000
Exact mass
602.144690
XLogP
5.3531
TPSA
116.1300
HBA / HBD
10 / 1
Rotatable bonds
10
Heavy atoms / rings
42 / 5
Activity summary
EC50 unknown 1990.00000000 nM
2 activity record(s) imported
InChIKey
UCRFXBCFBJJCRD-UHFFFAOYSA-N
SMILES
Cc1cc(OCc2nc(-c3cnc(N4CCOCC4)nc3)c(-c3ccc(OC(F)(F)F)cc3)s2)ccc1OCC(=O)O
Aliases
BDBM50312482 (preferred) 2-(4-((4-(2-Morpholinopyrimidin-5-yl)-5-(4-(trifluoromethoxy)-phenyl)thiazol-2-yl)methoxy)-2-methylphenoxy)acetic Acid (source_name) BDBM50312482 (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:BDBM50312482 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50312482 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50312482 Open - 10.1021/jm9007399 PMID: 19928766
PubChem CID44627306 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(OCc2nc(-c3cnc(N4CCOCC4)nc3)c(-c3ccc(OC(F)(F)F)cc3)s2)ccc1OCC(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052071/BDB052071.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052071/BDB052071.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052071/BDB052071.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052071/BDB052071.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052071/BDB052071.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50312482 EC50 1990 nM Low DOI: 10.1021/jm9007399
PMID: 19928766 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50312482 EC50 >10000 nM Low DOI: 10.1021/jm9007399
PMID: 19928766 		1