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BDBM190491

E3L007933
Internal ID: BDB007933
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB007933/BDB007933.sdf
Basic Properties
Compound ID
E3L007933
Internal ID
BDB007933
Molecular formula
C26H21NO5S
Molecular weight
459.523000
Exact mass
459.114044
XLogP
5.1725
TPSA
89.6300
HBA / HBD
6 / 1
Rotatable bonds
8
Heavy atoms / rings
33 / 4
Activity summary
EC50 unknown 13000.00000000 nM
2 activity record(s) imported
InChIKey
MRHVWDNZDAVGRG-UHFFFAOYSA-N
SMILES
COC(=O)C(c1ccccc1)(c1ccc(SCc2ccccc2C(=O)O)cc1)c1ncco1
Aliases
BDBM190491 (preferred) 2-[[4-[2-Methoxy-1-(1,3-oxazol-2-yl)-2-oxo-1-phenylethyl]phenyl]sulfanylmethyl]benzoic acid (source_name) BDBM190491 (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:BDBM190491 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM190491 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM190491 Open - 10.7270/Q22N5120
PubChem CID66865319 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)C(c1ccccc1)(c1ccc(SCc2ccccc2C(=O)O)cc1)c1ncco1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007933/BDB007933.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007933/BDB007933.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007933/BDB007933.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007933/BDB007933.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007933/BDB007933.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM190491 EC50 13000 nM Low DOI: 10.7270/Q22N5120 1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM190491 EC50 18000 nM Low DOI: 10.7270/Q22N5120 1