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BDBM50063491

E3L045196
Internal ID: BDB045196
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB045196/BDB045196.sdf
Basic Properties
Compound ID
E3L045196
Internal ID
BDB045196
Molecular formula
C31H30N2O7
Molecular weight
542.588000
Exact mass
542.205301
XLogP
6.0692
TPSA
111.3300
HBA / HBD
7 / 1
Rotatable bonds
9
Heavy atoms / rings
40 / 5
Activity summary
EC50 unknown 50.00000000 nM
1 activity record(s) imported
InChIKey
OWBQRSFTGMYFME-NSOVKSMOSA-N
SMILES
COc1ccc(OC(=O)N2[C@H](C(=O)O)CC[C@H]2c2ccc(OCCc3nc(-c4ccccc4)oc3C)cc2)cc1
Aliases
BDBM50063491 (preferred) (2S,5S)-1-(4-methoxyphenoxy)carbonyl-5-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]pyrrolidine-2-carboxylic acid (source_name) BDBM50063491 (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:BDBM50063491 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50063491 Open - 10.1016/j.bmcl.2015.01.066 PMID: 25686852
PubChem CID59835721 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(OC(=O)N2[C@H](C(=O)O)CC[C@H]2c2ccc(OCCc3nc(-c4ccccc4)oc3C)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045196/BDB045196.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045196/BDB045196.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045196/BDB045196.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045196/BDB045196.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045196/BDB045196.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50063491 EC50 50 nM High DOI: 10.1016/j.bmcl.2015.01.066
PMID: 25686852 		1