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Chelerythrine

E3L000766
Internal ID: BDB000766
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB000766/BDB000766.sdf
Basic Properties
Compound ID
E3L000766
Internal ID
BDB000766
Molecular formula
C21H18NO4+
Molecular weight
348.378000
Exact mass
348.123034
XLogP
3.7166
TPSA
40.8000
HBA / HBD
4 / 0
Rotatable bonds
2
Heavy atoms / rings
26 / 5
Activity summary
IC50 unknown 566.00000000 nM
2 activity record(s) imported
InChIKey
LLEJIEBFSOEYIV-UHFFFAOYSA-N
SMILES
COc1ccc2c(c[n+](C)c3c4cc5c(cc4ccc23)OCO5)c1OC
Aliases
BDBM25524 (preferred) Chelerythrine (source_name) BDBM25524 (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:BDBM25524 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM25524 Open - 10.1016/j.bmcl.2016.07.067; 10.7270/Q2988C8B PMID: 27503683; 33992930
PubChem CID2703 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2c(c[n+](C)c3c4cc5c(cc4ccc23)OCO5)c1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000766/BDB000766.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000766/BDB000766.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000766/BDB000766.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000766/BDB000766.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000766/BDB000766.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM25524 IC50 566 nM Moderate DOI: 10.1016/j.bmcl.2016.07.067
PMID: 27503683 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM25524 IC50 566 nM Moderate DOI: 10.7270/Q2988C8B
PMID: 33992930 		1