E3Docker 2.0

20(R)-Protopanaxatriol

E3L063068

Internal ID: BDB063068

Activity data available Local docking-ready structure

Dock with P37231

Structure

/e3_file/ligand_db/generated/BDB063068/BDB063068.sdf

Basic Properties

Compound ID

E3L063068

Internal ID

BDB063068

Molecular formula

C30H52O4

Molecular weight

476.742000

Exact mass

476.386560

XLogP

5.4714

TPSA

80.9200

HBA / HBD

4 / 4

Rotatable bonds

Heavy atoms / rings

34 / 4

Activity summary

Ki unknown 54200.00000000 nM
1 activity record(s) imported

InChIKey

SHCBCKBYTHZQGZ-DLHMIPLTSA-N

SMILES

CC(C)=CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O)C[C@]12C

Aliases

BDBM50610574 (preferred) 20(R)-Protopanaxatriol (source_name) BDBM50610574 (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:BDBM50610574	medium ; target=Peroxisome proliferator-activated receptor gamma

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50610574	Open	-	10.7270/Q2988C8B PMID: 33992930
PubChem	CID9847853	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC(C)=CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O)C[C@]12C	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB063068/BDB063068.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB063068/BDB063068.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB063068/BDB063068.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB063068/BDB063068.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB063068/BDB063068.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50610574	Ki	54200 nM	Low	DOI: 10.7270/Q2988C8B PMID: 33992930	1