< Back to small molecule database

BDBM50386192

E3L054750
Internal ID: BDB054750
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB054750/BDB054750.sdf
Basic Properties
Compound ID
E3L054750
Internal ID
BDB054750
Molecular formula
C29H24ClNO7
Molecular weight
533.964000
Exact mass
533.124130
XLogP
4.3368
TPSA
119.0000
HBA / HBD
7 / 2
Rotatable bonds
5
Heavy atoms / rings
38 / 5
Activity summary
EC50 unknown 170.00000000 nM
1 activity record(s) imported
InChIKey
QMPACKLTIMKCDB-GJQLDDCUSA-N
SMILES
COc1cc(O)c2c(c1C(=O)NCc1c(C)ccc3c(Cl)cccc13)OC1=CC(=O)C(C(C)=O)C(=O)[C@]12C
Aliases
BDBM50386192 (preferred) (9aS)-8-acetyl-N-[(5-chloro-2-methylnaphthalen-1-yl)methyl]-1-hydroxy-3-methoxy-9a-methyl-7,9-dioxodibenzofuran-4-carboxamide (source_name) BDBM50386192 (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:BDBM50386192 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50386192 Open - 10.1016/j.ejmech.2012.05.040 PMID: 22727448
PubChem CID90752706 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(O)c2c(c1C(=O)NCc1c(C)ccc3c(Cl)cccc13)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/BDB054750/BDB054750.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054750/BDB054750.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054750/BDB054750.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054750/BDB054750.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054750/BDB054750.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50386192 EC50 170 nM Moderate DOI: 10.1016/j.ejmech.2012.05.040
PMID: 22727448 		1