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BDBM190476

E3L007920
Internal ID: BDB007920
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB007920/BDB007920.sdf
Basic Properties
Compound ID
E3L007920
Internal ID
BDB007920
Molecular formula
C30H28FNO5S
Molecular weight
533.621000
Exact mass
533.167222
XLogP
6.1602
TPSA
89.6300
HBA / HBD
6 / 1
Rotatable bonds
12
Heavy atoms / rings
38 / 4
Activity summary
EC50 unknown 72.00000000 nM
4 activity record(s) imported
InChIKey
OABYGWSUXKABGA-UHFFFAOYSA-N
SMILES
Cc1oc(-c2ccccc2)nc1CCOC(=O)c1ccc(CC(SCCc2ccc(F)cc2)C(=O)O)cc1
Aliases
BDBM190476 (preferred) 2-[2-(4-Fluorophenyl)ethylsulfanyl]-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxycarbonyl]phenyl]propanoic acid (source_name) BDBM190476 (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:BDBM190476 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM190476 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM190476 Open - 10.7270/Q22N5120
PubChem CID25095496 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1oc(-c2ccccc2)nc1CCOC(=O)c1ccc(CC(SCCc2ccc(F)cc2)C(=O)O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007920/BDB007920.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007920/BDB007920.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007920/BDB007920.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007920/BDB007920.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007920/BDB007920.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM190476 EC50 1400 nM Low DOI: 10.7270/Q22N5120 1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM190476 EC50 840 nM Moderate DOI: 10.7270/Q22N5120 1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM190476 EC50 72 nM High DOI: 10.7270/Q22N5120 1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM190476 EC50 110 nM Moderate DOI: 10.7270/Q22N5120 1