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Trichodimerol

E3L063651
Internal ID: BDB063651
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB063651/BDB063651.sdf
Basic Properties
Compound ID
E3L063651
Internal ID
BDB063651
Molecular formula
C28H32O8
Molecular weight
496.556000
Exact mass
496.209718
XLogP
3.2542
TPSA
133.5200
HBA / HBD
8 / 4
Rotatable bonds
4
Heavy atoms / rings
36 / 5
Activity summary
Kd unknown 10510.00000000 nM
2 activity record(s) imported
InChIKey
OFOUJHGWJJEVMF-SZJYFORJSA-N
SMILES
C/C=C/C=C/C(O)=C1/C(=O)[C@@]2(C)[C@H]3\C(=C(O)/C=C/C=C/C)C(=O)[C@@]4(C)[C@@H]1[C@]1(C)O[C@@]4(O)[C@@]3(C)O[C@@]12O
Aliases
BDBM50622723 (preferred) Trichodimerol (source_name) BDBM50622723 (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:BDBM50622723 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50622723 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50622723 Open - 10.1021/acs.jnatprod.2c00990 PMID: 37083418
PubChem CID21778326 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C/C=C/C=C/C(O)=C1/C(=O)[C@@]2(C)[C@H]3\C(=C(O)/C=C/C=C/C)C(=O)[C@@]4(C)[C@@H]1[C@]1(C)O[C@@]4(O)[C@@]3(C)O[C@@]12O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063651/BDB063651.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063651/BDB063651.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063651/BDB063651.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063651/BDB063651.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063651/BDB063651.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50622723 Kd 751380 nM Low DOI: 10.1021/acs.jnatprod.2c00990
PMID: 37083418 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50622723 Kd 10510 nM Low DOI: 10.1021/acs.jnatprod.2c00990
PMID: 37083418 		1