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BDBM50607785

E3L062998
Internal ID: BDB062998
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB062998/BDB062998.sdf
Basic Properties
Compound ID
E3L062998
Internal ID
BDB062998
Molecular formula
C33H26O6
Molecular weight
518.565000
Exact mass
518.172939
XLogP
7.6228
TPSA
88.3800
HBA / HBD
6 / 3
Rotatable bonds
5
Heavy atoms / rings
39 / 6
Activity summary
Ki unknown 9400.00000000 nM
4 activity record(s) imported
InChIKey
QNSPJOAEPRYOBU-UHFFFAOYSA-N
SMILES
COc1cccc2ccc(-c3cc(-c4ccc5cccc(OC)c5c4O)c4cccc(OC)c4c3O)c(O)c12
Aliases
BDBM50607785 (preferred) 2,4-Bis(1-hydroxy-8-methoxynaphthalen-2-yl)-8-methoxynaphthalen-1-ol (source_name) BDBM50607785 (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:BDBM50607785 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50607785 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50607785 Open - 10.7270/Q2G44VDK PMID: 36475432
PubChem CID168298449 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc2ccc(-c3cc(-c4ccc5cccc(OC)c5c4O)c4cccc(OC)c4c3O)c(O)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062998/BDB062998.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062998/BDB062998.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062998/BDB062998.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062998/BDB062998.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062998/BDB062998.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50607785 EC50 58200 nM Low DOI: 10.7270/Q2G44VDK
PMID: 36475432 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50607785 Ki 9400 nM Low DOI: 10.7270/Q2G44VDK
PMID: 36475432 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50607785 EC50 50800 nM Low DOI: 10.7270/Q2G44VDK
PMID: 36475432 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50607785 Ki 19100 nM Low DOI: 10.7270/Q2G44VDK
PMID: 36475432 		1