< Back to small molecule database

BDBM50525184

E3L059161
Internal ID: BDB059161
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB059161/BDB059161.sdf
Basic Properties
Compound ID
E3L059161
Internal ID
BDB059161
Molecular formula
C33H35N3O9
Molecular weight
617.655000
Exact mass
617.237330
XLogP
6.9228
TPSA
149.6600
HBA / HBD
9 / 2
Rotatable bonds
12
Heavy atoms / rings
45 / 4
Activity summary
EC50 unknown 3.30000000 nM
1 activity record(s) imported
InChIKey
WSCPDRVLOQMVLP-UHFFFAOYSA-N
SMILES
CCC(OC(=O)N(Cc1ccccc1)C(=O)Nc1cc(OC)cc(OC)c1)c1cc(-c2ccc(OC(C)(C)C(=O)O)cc2)no1
Aliases
BDBM50525184 (preferred) 2-[4-[5-[1-[Benzyl-[(3,5-dimethoxyphenyl)carbamoyl]carbamoyl]oxypropyl]-1,2-oxazol-3-yl]phenoxy]-2-methylpropanoic acid (source_name) BDBM50525184 (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:BDBM50525184 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50525184 Open - 10.1016/j.ejmech.2019.05.012 PMID: 31112893
PubChem CID134216618 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(OC(=O)N(Cc1ccccc1)C(=O)Nc1cc(OC)cc(OC)c1)c1cc(-c2ccc(OC(C)(C)C(=O)O)cc2)no1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059161/BDB059161.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059161/BDB059161.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059161/BDB059161.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059161/BDB059161.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059161/BDB059161.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50525184 EC50 3.3 nM Very high DOI: 10.1016/j.ejmech.2019.05.012
PMID: 31112893 		1