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Saurufuran A

E3L050190
Internal ID: BDB050190
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB050190/BDB050190.sdf
Basic Properties
Compound ID
E3L050190
Internal ID
BDB050190
Molecular formula
C20H28O3
Molecular weight
316.441000
Exact mass
316.203845
XLogP
5.6144
TPSA
50.4400
HBA / HBD
2 / 1
Rotatable bonds
9
Heavy atoms / rings
23 / 1
Activity summary
EC50 unknown 16700.00000000 nM
1 activity record(s) imported
InChIKey
BMGJSWCTAGIXJL-SBFKIVPVSA-N
SMILES
C/C(=C/CC/C(C)=C/CC/C(C)=C/Cc1occc1C)C(=O)O
Aliases
BDBM50260283 (preferred) Saurufuran A (source_name) BDBM50260283 (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:BDBM50260283 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50260283 Open - 10.1021/np010440j PMID: 11975517
PubChem CID643734 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C/C(=C/CC/C(C)=C/CC/C(C)=C/Cc1occc1C)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050190/BDB050190.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050190/BDB050190.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050190/BDB050190.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050190/BDB050190.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050190/BDB050190.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50260283 EC50 16700 nM Low DOI: 10.1021/np010440j
PMID: 11975517 		1