E3Docker 2.0

< Back to small molecule database

BDBM50646904

E3L065142

Internal ID: BDB065142

Activity data available Local docking-ready structure

Dock with P37231

Structure

/e3_file/ligand_db/generated/BDB065142/BDB065142.sdf

Basic Properties

Compound ID

E3L065142

Internal ID

BDB065142

Molecular formula

C25H36O7

Molecular weight

448.556000

Exact mass

448.246103

XLogP

3.0417

TPSA

102.2900

HBA / HBD

7 / 2

Rotatable bonds

Heavy atoms / rings

32 / 4

Activity summary

IC50 unknown 8180.00000000 nM
1 activity record(s) imported

InChIKey

FTDJWBWGTLXWTI-WIZXHRKDSA-N

SMILES

C/C=C(\C)C(=O)OC[C@]12[C@H]3CCC[C@@]1(O)CO[C@@]2(O)C[C@H](C)[C@@]3(C)CCC1=CC(=O)OC1

Aliases

BDBM50646904 (preferred) [(1S,4S,8S,9R,10S,12R)-1,4-dihydroxy-9,10-dimethyl-9-[2-(5-oxo-2H-furan-3-yl)ethyl]-2-oxatricyclo[6.3.1.04,12]dodecan-12-yl]methyl (E)-2-methylbut-2-enoate (source_name) BDBM50646904 (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:BDBM50646904	medium ; target=Peroxisome proliferator-activated receptor gamma

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50646904	Open	-	10.7270/Q2Z60TR5 PMID: 39185622
PubChem	CID177378227	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	C/C=C(\C)C(=O)OC[C@]12[C@H]3CCC[C@@]1(O)CO[C@@]2(O)C[C@H](C)[C@@]3(C)CCC1=CC(=O)OC1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB065142/BDB065142.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB065142/BDB065142.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB065142/BDB065142.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB065142/BDB065142.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB065142/BDB065142.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50646904	IC50	8180 nM	Low	DOI: 10.7270/Q2Z60TR5 PMID: 39185622	1