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BDBM50539507

E3L059858
Internal ID: BDB059858
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB059858/BDB059858.sdf
Basic Properties
Compound ID
E3L059858
Internal ID
BDB059858
Molecular formula
C25H24F6N2O3
Molecular weight
514.466000
Exact mass
514.169112
XLogP
6.9058
TPSA
64.3500
HBA / HBD
3 / 1
Rotatable bonds
10
Heavy atoms / rings
36 / 3
Activity summary
EC50 > 100000.00000000 nM
2 activity record(s) imported
InChIKey
YSSLMLSKYLOHJM-MRXNPFEDSA-N
SMILES
C[C@H](CCCOc1ccccc1Cn1c(C(F)(F)F)cnc1-c1ccc(C(F)(F)F)cc1)CC(=O)O
Aliases
BDBM50539507 (preferred) (3R)-3-methyl-6-[2-[[5-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenoxy]hexanoic acid (source_name) BDBM50539507 (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:BDBM50539507 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50539507 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50539507 Open - 10.1016/j.bmcl.2019.126928 PMID: 31889664
PubChem CID132009332 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H](CCCOc1ccccc1Cn1c(C(F)(F)F)cnc1-c1ccc(C(F)(F)F)cc1)CC(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059858/BDB059858.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059858/BDB059858.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059858/BDB059858.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059858/BDB059858.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059858/BDB059858.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50539507 EC50 >100000 nM Low DOI: 10.1016/j.bmcl.2019.126928
PMID: 31889664 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50539507 EC50 >100000 nM Low DOI: 10.1016/j.bmcl.2019.126928
PMID: 31889664 		1