E3Docker 2.0

Erinarol D

E3L057866

Internal ID: BDB057866

Activity data available Local docking-ready structure

Structure

/e3_file/ligand_db/generated/BDB057866/BDB057866.sdf

Basic Properties

Compound ID

E3L057866

Internal ID

BDB057866

Molecular formula

C46H76O4

Molecular weight

693.110000

Exact mass

692.574361

XLogP

11.8608

TPSA

66.7600

HBA / HBD

4 / 2

Rotatable bonds

Heavy atoms / rings

50 / 4

Activity summary

EC50 unknown 18700.00000000 nM
2 activity record(s) imported

InChIKey

SKUAEZOTVFSAIN-VZIDHDPNSA-N

SMILES

CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@H]4C3=C[C@H](O)[C@@]2(O)C1

Aliases

BDBM50497663 (preferred) Erinarol D (source_name) BDBM50497663 (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:BDBM50497663	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50497663	medium ; target=Peroxisome proliferator-activated receptor gamma

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50497663	Open	-	10.1021/np500234f PMID: 25437304
PubChem	CID118719399	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@H]4C3=C[C@H](O)[C@@]2(O)C1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB057866/BDB057866.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB057866/BDB057866.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB057866/BDB057866.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB057866/BDB057866.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB057866/BDB057866.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50497663	EC50	18700 nM	Low	DOI: 10.1021/np500234f PMID: 25437304	1
Peroxisome proliferator-activated receptor gamma Q07869 E3 ligase component	BindingDB:BDBM50497663	EC50	18700 nM	Low	DOI: 10.1021/np500234f PMID: 25437304	1