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BDBM50314949

E3L052200
Internal ID: BDB052200
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB052200/BDB052200.sdf
Basic Properties
Compound ID
E3L052200
Internal ID
BDB052200
Molecular formula
C24H21NO7
Molecular weight
435.432000
Exact mass
435.131802
XLogP
2.2218
TPSA
119.0000
HBA / HBD
7 / 2
Rotatable bonds
5
Heavy atoms / rings
32 / 4
Activity summary
EC50 unknown 220.00000000 nM
1 activity record(s) imported
InChIKey
USXFNYNVKJUMDB-VCUSLETLSA-N
SMILES
COc1cc(O)c2c(c1C(=O)NCc1ccccc1)OC1=CC(=O)C(C(C)=O)C(=O)[C@]12C
Aliases
BDBM50314949 (preferred) (S)-8-acetyl-N-benzyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxo-9,9a-dihydrodibenzo[b,d]furan-4-carboxamide (source_name) BDBM50314949 (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:BDBM50314949 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50314949 Open - 10.1016/j.bmcl.2010.02.073 PMID: 20219371
PubChem CID90986414 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(O)c2c(c1C(=O)NCc1ccccc1)OC1=CC(=O)C(C(C)=O)C(=O)[C@]12C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052200/BDB052200.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052200/BDB052200.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052200/BDB052200.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052200/BDB052200.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052200/BDB052200.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50314949 EC50 220 nM Moderate DOI: 10.1016/j.bmcl.2010.02.073
PMID: 20219371 		1