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BDBM50498949

E3L057926
Internal ID: BDB057926
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB057926/BDB057926.sdf
Basic Properties
Compound ID
E3L057926
Internal ID
BDB057926
Molecular formula
C18H19N3O3
Molecular weight
325.368000
Exact mass
325.142641
XLogP
3.2793
TPSA
77.2400
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
24 / 3
Activity summary
EC50 unknown 96.00000000 nM
2 activity record(s) imported
InChIKey
KDHUMJSOJREBAZ-UHFFFAOYSA-N
SMILES
Cc1cc(-n2nc3ccccc3n2)cc(C)c1OC(C)(C)C(=O)O
Aliases
BDBM50498949 (preferred) 2-[4-(Benzotriazol-2-yl)-2,6-dimethyl-phenoxy]-2-methyl-propanoic acid (source_name) BDBM50498949 (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:BDBM50498949 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50498949 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50498949 Open - 10.1016/j.bmc.2015.09.035 PMID: 26443549
PubChem CID11948655 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(-n2nc3ccccc3n2)cc(C)c1OC(C)(C)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057926/BDB057926.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057926/BDB057926.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057926/BDB057926.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057926/BDB057926.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057926/BDB057926.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50498949 EC50 96 nM High DOI: 10.1016/j.bmc.2015.09.035
PMID: 26443549 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50498949 EC50 480 nM Moderate DOI: 10.1016/j.bmc.2015.09.035
PMID: 26443549 		1