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BDBM50362973

E3L054067
Internal ID: BDB054067
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB054067/BDB054067.sdf
Basic Properties
Compound ID
E3L054067
Internal ID
BDB054067
Molecular formula
C26H19ClF3N3O5
Molecular weight
545.901000
Exact mass
545.096533
XLogP
5.8142
TPSA
99.4900
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 11.00000000 nM
3 activity record(s) imported
InChIKey
FCNCSHGVFAKITJ-CQSZACIVSA-N
SMILES
Cc1ccc2onc(-n3c(=O)n(Cc4ccc(Cl)c(O[C@H](C)C(=O)O)c4)c4cc(C(F)(F)F)ccc43)c2c1
Aliases
BDBM50362973 (preferred) (2R)-2-[2-chloro-5-[[3-(5-methyl-1,2-benzoxazol-3-yl)-2-oxo-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenoxy]propanoic acid (source_name) BDBM50362973 (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:BDBM50362973 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50362973 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50362973 Open - 10.1021/jm201061j PMID: 22070604
PubChem CID56925994 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc2onc(-n3c(=O)n(Cc4ccc(Cl)c(O[C@H](C)C(=O)O)c4)c4cc(C(F)(F)F)ccc43)c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054067/BDB054067.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054067/BDB054067.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054067/BDB054067.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054067/BDB054067.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054067/BDB054067.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50362973 IC50 >50000 nM Low DOI: 10.1021/jm201061j
PMID: 22070604 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50362973 IC50 11 nM High DOI: 10.1021/jm201061j
PMID: 22070604 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50362973 EC50 3000 nM Low DOI: 10.1021/jm201061j
PMID: 22070604 		1