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8,9-Dehydropellitorine

E3L054505
Internal ID: BDB054505
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB054505/BDB054505.sdf
Basic Properties
Compound ID
E3L054505
Internal ID
BDB054505
Molecular formula
C14H23NO
Molecular weight
221.344000
Exact mass
221.177964
XLogP
3.2273
TPSA
29.1000
HBA / HBD
1 / 1
Rotatable bonds
7
Heavy atoms / rings
16 / 0
Activity summary
EC50 unknown 3600.00000000 nM
2 activity record(s) imported
InChIKey
OCUXKVCDBHKIIP-QYHQRLDKSA-N
SMILES
C/C=C\CC/C=C/C=C/C(=O)NCC(C)C
Aliases
BDBM50379797 (preferred) 8,9-Dehydropellitorine (source_name) BDBM50379797 (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:BDBM50379797 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50379797 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50379797 Open - 10.1016/j.bmcl.2012.01.136 PMID: 22381047
PubChem CID14427412 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=C/C(=O)NCC(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054505/BDB054505.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054505/BDB054505.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054505/BDB054505.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054505/BDB054505.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054505/BDB054505.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50379797 EC50 4000 nM Low DOI: 10.1016/j.bmcl.2012.01.136
PMID: 22381047 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50379797 EC50 3600 nM Low DOI: 10.1016/j.bmcl.2012.01.136
PMID: 22381047 		1