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BDBM50189560

E3L047911
Internal ID: BDB047911
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB047911/BDB047911.sdf
Basic Properties
Compound ID
E3L047911
Internal ID
BDB047911
Molecular formula
C26H29FN2O6
Molecular weight
484.524000
Exact mass
484.200965
XLogP
5.3186
TPSA
102.1000
HBA / HBD
6 / 1
Rotatable bonds
8
Heavy atoms / rings
35 / 3
Activity summary
EC50 unknown 2.70000000 nM
2 activity record(s) imported
InChIKey
HKEVLHGDVKEOOP-UHFFFAOYSA-N
SMILES
COC(=O)N(CC(=O)O)Cc1cc(OCc2nc(-c3ccc(C(C)(C)C)cc3)oc2C)ccc1F
Aliases
BDBM50189560 (preferred) 2-[[5-[[2-(4-Tert-butylphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]-2-fluorophenyl]methyl-methoxycarbonylamino]acetic acid (source_name) BDBM50189560 (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:BDBM50189560 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50189560 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50189560 Open - 10.1021/acsmedchemlett.6b00033 PMID: 27326332
PubChem CID127043844 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)N(CC(=O)O)Cc1cc(OCc2nc(-c3ccc(C(C)(C)C)cc3)oc2C)ccc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047911/BDB047911.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047911/BDB047911.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047911/BDB047911.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047911/BDB047911.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047911/BDB047911.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50189560 EC50 2.7 nM Very high DOI: 10.1021/acsmedchemlett.6b00033
PMID: 27326332 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50189560 EC50 414 nM Moderate DOI: 10.1021/acsmedchemlett.6b00033
PMID: 27326332 		1