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Saroglitazar

E3L063260
Internal ID: BDB063260
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB063260/BDB063260.sdf
Basic Properties
Compound ID
E3L063260
Internal ID
BDB063260
Molecular formula
C25H29NO4S
Molecular weight
439.577000
Exact mass
439.181729
XLogP
5.2966
TPSA
60.6900
HBA / HBD
4 / 1
Rotatable bonds
11
Heavy atoms / rings
31 / 3
Activity summary
EC50 unknown 0.65000000 nM
1 activity record(s) imported
InChIKey
MRWFZSLZNUJVQW-DEOSSOPVSA-N
SMILES
CCO[C@@H](Cc1ccc(OCCn2c(C)ccc2-c2ccc(SC)cc2)cc1)C(=O)O
Aliases
BDBM50615692 (preferred) Saroglitazar (source_name) BDBM50615692 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50615692 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50615692 Open - 10.7270/Q2Z03DDS PMID: 32339855
PubChem CID60151560 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCO[C@@H](Cc1ccc(OCCn2c(C)ccc2-c2ccc(SC)cc2)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063260/BDB063260.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063260/BDB063260.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063260/BDB063260.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063260/BDB063260.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063260/BDB063260.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50615692 EC50 0.65 nM Very high DOI: 10.7270/Q2Z03DDS
PMID: 32339855 		1