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BDBM50529128

E3L059461
Internal ID: BDB059461
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB059461/BDB059461.sdf
Basic Properties
Compound ID
E3L059461
Internal ID
BDB059461
Molecular formula
C21H18NO6+
Molecular weight
380.376000
Exact mass
380.112864
XLogP
2.7220
TPSA
78.1000
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
28 / 5
Activity summary
EC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
HTNMPKIFSAWPDL-UHFFFAOYSA-O
SMILES
COc1cc2cc3[n+](cc2cc1OC)C(C(=O)O)Cc1cc2c(cc1-3)OCO2
Aliases
BDBM50529128 (preferred) 17,18-Dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,13,15,17,19-octaene-12-carboxylic acid (source_name) BDBM50529128 (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:BDBM50529128 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50529128 Open - 10.1016/j.bmcl.2019.126709 PMID: 31629632
PubChem CID155565441 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2cc3[n+](cc2cc1OC)C(C(=O)O)Cc1cc2c(cc1-3)OCO2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059461/BDB059461.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059461/BDB059461.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059461/BDB059461.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059461/BDB059461.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059461/BDB059461.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50529128 EC50 >100000 nM Low DOI: 10.1016/j.bmcl.2019.126709
PMID: 31629632 		1