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BDBM50362958

E3L054052
Internal ID: BDB054052
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB054052/BDB054052.sdf
Basic Properties
Compound ID
E3L054052
Internal ID
BDB054052
Molecular formula
C26H19ClF3N3O7
Molecular weight
577.899000
Exact mass
577.086362
XLogP
5.3942
TPSA
117.9500
HBA / HBD
7 / 1
Rotatable bonds
8
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 4.10000000 nM
3 activity record(s) imported
InChIKey
OZWBJAYVUJIHRW-CYBMUJFWSA-N
SMILES
COc1ccc2c(-n3c(=O)n(Cc4ccc(Cl)c(O[C@H](C)C(=O)O)c4)c4ccc(OC(F)(F)F)cc43)noc2c1
Aliases
BDBM50362958 (preferred) (2R)-2-[2-chloro-5-[[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-oxo-5-(trifluoromethoxy)benzimidazol-1-yl]methyl]phenoxy]propanoic acid (source_name) BDBM50362958 (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:BDBM50362958 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50362958 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50362958 Open - 10.1021/jm201061j PMID: 22070604
PubChem CID56926095 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2c(-n3c(=O)n(Cc4ccc(Cl)c(O[C@H](C)C(=O)O)c4)c4ccc(OC(F)(F)F)cc43)noc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054052/BDB054052.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054052/BDB054052.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054052/BDB054052.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054052/BDB054052.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054052/BDB054052.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50362958 IC50 >50000 nM Low DOI: 10.1021/jm201061j
PMID: 22070604 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50362958 IC50 4.1 nM Very high DOI: 10.1021/jm201061j
PMID: 22070604 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50362958 EC50 13 nM High DOI: 10.1021/jm201061j
PMID: 22070604 		1