< Back to small molecule database

BDBM50604540

E3L062592
Internal ID: BDB062592
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB062592/BDB062592.sdf
Basic Properties
Compound ID
E3L062592
Internal ID
BDB062592
Molecular formula
C23H27NO6S
Molecular weight
445.537000
Exact mass
445.155909
XLogP
4.1373
TPSA
101.9300
HBA / HBD
6 / 2
Rotatable bonds
9
Heavy atoms / rings
31 / 2
Activity summary
EC50 unknown 380.00000000 nM
2 activity record(s) imported
InChIKey
OVLCMNPIGKDDOH-UHFFFAOYSA-N
SMILES
COc1ccc(C(=O)c2ccc(CSCC(NC(=O)OC(C)(C)C)C(=O)O)cc2)cc1
Aliases
BDBM50604540 (preferred) 3-[[4-(4-Methoxybenzoyl)phenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (source_name) BDBM50604540 (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:BDBM50604540 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50604540 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50604540 Open - 10.7270/Q23T9N94 PMID: 35325635
PubChem CID168276011 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(=O)c2ccc(CSCC(NC(=O)OC(C)(C)C)C(=O)O)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062592/BDB062592.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062592/BDB062592.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062592/BDB062592.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062592/BDB062592.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062592/BDB062592.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50604540 EC50 380 nM Moderate DOI: 10.7270/Q23T9N94
PMID: 35325635 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50604540 EC50 7500 nM Low DOI: 10.7270/Q23T9N94
PMID: 35325635 		1