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BDBM50539509

E3L059859
Internal ID: BDB059859
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB059859/BDB059859.sdf
Basic Properties
Compound ID
E3L059859
Internal ID
BDB059859
Molecular formula
C24H24ClF3N2O3
Molecular weight
480.914000
Exact mass
480.142755
XLogP
6.5404
TPSA
64.3500
HBA / HBD
3 / 1
Rotatable bonds
10
Heavy atoms / rings
33 / 3
Activity summary
EC50 > 100000.00000000 nM
2 activity record(s) imported
InChIKey
YBDMLCZZFCXIHA-MRXNPFEDSA-N
SMILES
C[C@H](CCCOc1ccccc1Cn1c(Cl)cnc1-c1ccc(C(F)(F)F)cc1)CC(=O)O
Aliases
BDBM50539509 (preferred) (3R)-6-[2-[[5-chloro-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid (source_name) BDBM50539509 (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:BDBM50539509 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50539509 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50539509 Open - 10.1016/j.bmcl.2019.126928 PMID: 31889664
PubChem CID132009335 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H](CCCOc1ccccc1Cn1c(Cl)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/BDB059859/BDB059859.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059859/BDB059859.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059859/BDB059859.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059859/BDB059859.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059859/BDB059859.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50539509 EC50 >100000 nM Low DOI: 10.1016/j.bmcl.2019.126928
PMID: 31889664 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50539509 EC50 >100000 nM Low DOI: 10.1016/j.bmcl.2019.126928
PMID: 31889664 		1