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Falcarindiol

E3L045333
Internal ID: BDB045333
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB045333/BDB045333.sdf
Basic Properties
Compound ID
E3L045333
Internal ID
BDB045333
Molecular formula
C17H24O2
Molecular weight
260.377000
Exact mass
260.177630
XLogP
2.8177
TPSA
40.4600
HBA / HBD
2 / 2
Rotatable bonds
8
Heavy atoms / rings
19 / 0
Activity summary
EC50 unknown 3200.00000000 nM
1 activity record(s) imported
InChIKey
QWCNQXNAFCBLLV-YWALDVPYSA-N
SMILES
C=C[C@@H](O)C#CC#C[C@@H](O)/C=C\CCCCCCC
Aliases
BDBM50071370 (preferred) Falcarindiol (source_name) BDBM50071370 (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:BDBM50071370 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50071370 Open - 10.1021/acs.jnatprod.9b00691 PMID: 32129622
PubChem CID5281148 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=C[C@@H](O)C#CC#C[C@@H](O)/C=C\CCCCCCC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045333/BDB045333.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045333/BDB045333.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045333/BDB045333.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045333/BDB045333.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045333/BDB045333.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50071370 EC50 3200 nM Low DOI: 10.1021/acs.jnatprod.9b00691
PMID: 32129622 		1