E3Docker 2.0

BDBM50497667

E3L057870

Internal ID: BDB057870

Activity data available Local docking-ready structure

Structure

/e3_file/ligand_db/generated/BDB057870/BDB057870.sdf

Basic Properties

Compound ID

E3L057870

Internal ID

BDB057870

Molecular formula

C44H76O4

Molecular weight

669.088000

Exact mass

668.574361

XLogP

11.5286

TPSA

66.7600

HBA / HBD

4 / 2

Rotatable bonds

Heavy atoms / rings

48 / 4

Activity summary

EC50 > 50000.00000000 nM
2 activity record(s) imported

InChIKey

ONJYKWSANGGHSP-DMYFEHIWSA-N

SMILES

CCCCCCCCCCCCCCCC(=O)O[C@H]1C=C2[C@@H]3CC[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@H](O)C[C@]12O

Aliases

BDBM50497667 (preferred) (22E)-5alpha-Ergosta-7,22-diene-3beta,5,6alpha-triol 6-palmitate (source_name) BDBM50497667 (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:BDBM50497667	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50497667	medium ; target=Peroxisome proliferator-activated receptor gamma

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50497667	Open	-	10.1021/np500234f PMID: 25437304
PubChem	CID16744666	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCCCCCCCCCCCCCCC(=O)O[C@H]1C=C2[C@@H]3CC[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@H](O)C[C@]12O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB057870/BDB057870.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB057870/BDB057870.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB057870/BDB057870.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB057870/BDB057870.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB057870/BDB057870.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50497667	EC50	>50000 nM	Low	DOI: 10.1021/np500234f PMID: 25437304	1
Peroxisome proliferator-activated receptor gamma Q07869 E3 ligase component	BindingDB:BDBM50497667	EC50	>50000 nM	Low	DOI: 10.1021/np500234f PMID: 25437304	1