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BDBM50264405

E3L050290
Internal ID: BDB050290
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB050290/BDB050290.sdf
Basic Properties
Compound ID
E3L050290
Internal ID
BDB050290
Molecular formula
C28H27N3O7
Molecular weight
517.538000
Exact mass
517.184900
XLogP
3.3779
TPSA
121.0200
HBA / HBD
7 / 2
Rotatable bonds
9
Heavy atoms / rings
38 / 4
Activity summary
IC50 unknown 13000.00000000 nM
1 activity record(s) imported
InChIKey
CETLEVWZXFOJMU-UHFFFAOYSA-N
SMILES
COC(=O)c1ccc(NC(=O)Cc2c(O)n(-c3cccc(OC)c3)c(=O)n2Cc2ccc(OC)cc2)cc1
Aliases
BDBM50264405 (preferred) (S)-methyl 4-(2-(3-(4-methoxybenzyl)-1-(3-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl)acetamido)benzoate (source_name) BDBM50264405 (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:BDBM50264405 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50264405 Open - 10.1021/jm800128k PMID: 18821746
PubChem CID91935031 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)c1ccc(NC(=O)Cc2c(O)n(-c3cccc(OC)c3)c(=O)n2Cc2ccc(OC)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050290/BDB050290.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050290/BDB050290.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050290/BDB050290.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050290/BDB050290.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050290/BDB050290.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50264405 IC50 13000 nM Low DOI: 10.1021/jm800128k
PMID: 18821746 		1