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BDBM50362962

E3L054056
Internal ID: BDB054056
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB054056/BDB054056.sdf
Basic Properties
Compound ID
E3L054056
Internal ID
BDB054056
Molecular formula
C27H22F3N3O6
Molecular weight
541.482000
Exact mass
541.146070
XLogP
5.2511
TPSA
108.7200
HBA / HBD
6 / 1
Rotatable bonds
8
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 3657.00000000 nM
2 activity record(s) imported
InChIKey
GPSIAMKGPQDROJ-JOCHJYFZSA-N
SMILES
CC[C@@H](Oc1cccc(Cn2c(=O)n(-c3noc4cc(OC)ccc34)c3ccc(C(F)(F)F)cc32)c1)C(=O)O
Aliases
BDBM50362962 (preferred) (2R)-2-[3-[[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-oxo-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenoxy]butanoic acid (source_name) BDBM50362962 (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:BDBM50362962 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50362962 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50362962 Open - 10.1021/jm201061j PMID: 22070604
PubChem CID56926185 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@H](Oc1cccc(Cn2c(=O)n(-c3noc4cc(OC)ccc34)c3ccc(C(F)(F)F)cc32)c1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054056/BDB054056.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054056/BDB054056.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054056/BDB054056.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054056/BDB054056.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054056/BDB054056.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50362962 IC50 >50000 nM Low DOI: 10.1021/jm201061j
PMID: 22070604 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50362962 IC50 3657 nM Low DOI: 10.1021/jm201061j
PMID: 22070604 		1