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BDBM50169254

E3L047316
Internal ID: BDB047316
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB047316/BDB047316.sdf
Basic Properties
Compound ID
E3L047316
Internal ID
BDB047316
Molecular formula
C27H35NO5
Molecular weight
453.579000
Exact mass
453.251523
XLogP
6.2376
TPSA
81.6700
HBA / HBD
4 / 1
Rotatable bonds
11
Heavy atoms / rings
33 / 3
Activity summary
IC50 unknown 87.00000000 nM
3 activity record(s) imported
InChIKey
VGNJRUSCVGOQDZ-DEOSSOPVSA-N
SMILES
CCCc1cc2c(oc(=O)n2CCC)c(CCC)c1O[C@H](C(=O)O)c1ccc(C(C)C)cc1
Aliases
BDBM50169254 (preferred) (2S)-2-[(2-oxo-3,5,7-tripropyl-1,3-benzoxazol-6-yl)oxy]-2-(4-propan-2-ylphenyl)acetic acid (source_name) BDBM50169254 (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:BDBM50169254 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50169254 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50169254 Open - 10.1021/jm0502135 PMID: 15974597
PubChem CID11247998 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCc1cc2c(oc(=O)n2CCC)c(CCC)c1O[C@H](C(=O)O)c1ccc(C(C)C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047316/BDB047316.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047316/BDB047316.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047316/BDB047316.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047316/BDB047316.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047316/BDB047316.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50169254 IC50 150 nM Moderate DOI: 10.1021/jm0502135
PMID: 15974597 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50169254 IC50 87 nM High DOI: 10.1021/jm0502135
PMID: 15974597 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50169254 EC50 120 nM Moderate DOI: 10.1021/jm0502135
PMID: 15974597 		1