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BDBM50622722

E3L063650
Internal ID: BDB063650
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB063650/BDB063650.sdf
Basic Properties
Compound ID
E3L063650
Internal ID
BDB063650
Molecular formula
C28H34O8
Molecular weight
498.572000
Exact mass
498.225368
XLogP
3.4782
TPSA
133.5200
HBA / HBD
8 / 4
Rotatable bonds
5
Heavy atoms / rings
36 / 5
Activity summary
Kd unknown 11289.00000000 nM
2 activity record(s) imported
InChIKey
GIJWJFWVAZHKAW-RVPKNCRTSA-N
SMILES
C/C=C/C=C/C(O)=C1/C(=O)[C@@]2(C)[C@H]3/C(=C(/O)CC/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
BDBM50622722 (preferred) BDBM50622722 (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:BDBM50622722 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50622722 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50622722 Open - 10.1021/acs.jnatprod.2c00990 PMID: 37083418
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)CC/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/BDB063650/BDB063650.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063650/BDB063650.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063650/BDB063650.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063650/BDB063650.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063650/BDB063650.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50622722 Kd 11289 nM Low DOI: 10.1021/acs.jnatprod.2c00990
PMID: 37083418 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50622722 Kd 17550 nM Low DOI: 10.1021/acs.jnatprod.2c00990
PMID: 37083418 		1