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BDBM50604548

E3L062600
Internal ID: BDB062600
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB062600/BDB062600.sdf
Basic Properties
Compound ID
E3L062600
Internal ID
BDB062600
Molecular formula
C25H23NO5S
Molecular weight
449.528000
Exact mass
449.129694
XLogP
4.5304
TPSA
92.7000
HBA / HBD
5 / 2
Rotatable bonds
10
Heavy atoms / rings
32 / 3
Activity summary
EC50 unknown 1900.00000000 nM
2 activity record(s) imported
InChIKey
DFIHXRYJEREANA-UHFFFAOYSA-N
SMILES
O=C(NC(CSCc1ccc(C(=O)c2ccccc2)cc1)C(=O)O)OCc1ccccc1
Aliases
BDBM50604548 (preferred) 3-[(4-Benzoylphenyl)methylsulfanyl]-2-(phenylmethoxycarbonylamino)propanoic acid (source_name) BDBM50604548 (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:BDBM50604548 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50604548 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50604548 Open - 10.7270/Q23T9N94 PMID: 35325635
PubChem CID168285498 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NC(CSCc1ccc(C(=O)c2ccccc2)cc1)C(=O)O)OCc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062600/BDB062600.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062600/BDB062600.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062600/BDB062600.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062600/BDB062600.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062600/BDB062600.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50604548 EC50 1900 nM Low DOI: 10.7270/Q23T9N94
PMID: 35325635 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50604548 EC50 7900 nM Low DOI: 10.7270/Q23T9N94
PMID: 35325635 		1