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Seladelpar

E3L048649
Internal ID: BDB048649
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB048649/BDB048649.sdf
Basic Properties
Compound ID
E3L048649
Internal ID
BDB048649
Molecular formula
C21H23F3O5S
Molecular weight
444.471000
Exact mass
444.121829
XLogP
5.0534
TPSA
64.9900
HBA / HBD
5 / 1
Rotatable bonds
11
Heavy atoms / rings
30 / 2
Activity summary
EC50 unknown 1500.00000000 nM
2 activity record(s) imported
InChIKey
JWHYSEDOYMYMNM-QGZVFWFLSA-N
SMILES
CCO[C@H](COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1
Aliases
BDBM50213714 (preferred) Seladelpar (source_name) BDBM50213714 (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:BDBM50213714 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50213714 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50213714 Open - 10.1021/acs.jmedchem.9b01701 PMID: 31930920
PubChem CID11236126 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCO[C@H](COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048649/BDB048649.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048649/BDB048649.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048649/BDB048649.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048649/BDB048649.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048649/BDB048649.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50213714 EC50 1500 nM Low DOI: 10.1021/acs.jmedchem.9b01701
PMID: 31930920 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50213714 EC50 >5000 nM Low DOI: 10.1021/acs.jmedchem.9b01701
PMID: 31930920 		1