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BDBM50645466

E3L065018
Internal ID: BDB065018
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB065018/BDB065018.sdf
Basic Properties
Compound ID
E3L065018
Internal ID
BDB065018
Molecular formula
C27H34O4
Molecular weight
422.565000
Exact mass
422.245710
XLogP
6.4191
TPSA
44.7600
HBA / HBD
4 / 0
Rotatable bonds
10
Heavy atoms / rings
31 / 3
Activity summary
EC50 unknown 1.60000000 nM
2 activity record(s) imported
InChIKey
ODAFZLAWFTYICK-ZVBGSRNCSA-N
SMILES
CCOC(=O)CC/C(C)=C/CCC1(C)CCc2cc(OCc3ccccc3)ccc2O1
Aliases
BDBM50645466 (preferred) ethyl (E)-4-methyl-7-(2-methyl-6-phenylmethoxy-3,4-dihydrochromen-2-yl)hept-4-enoate (source_name) BDBM50645466 (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:BDBM50645466 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50645466 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50645466 Open - 10.7270/Q2Q81JRR PMID: 38677560
PubChem CID163322382 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)CC/C(C)=C/CCC1(C)CCc2cc(OCc3ccccc3)ccc2O1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065018/BDB065018.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065018/BDB065018.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065018/BDB065018.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065018/BDB065018.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065018/BDB065018.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50645466 EC50 3 nM Very high DOI: 10.7270/Q2Q81JRR
PMID: 38677560 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50645466 EC50 1.6 nM Very high DOI: 10.7270/Q2Q81JRR
PMID: 38677560 		1