E3Docker 2.0

Erinarol E

E3L057867

Internal ID: BDB057867

Activity data available Local docking-ready structure

Structure

/e3_file/ligand_db/generated/BDB057867/BDB057867.sdf

Basic Properties

Compound ID

E3L057867

Internal ID

BDB057867

Molecular formula

C46H80O4

Molecular weight

697.142000

Exact mass

696.605661

XLogP

12.3088

TPSA

66.7600

HBA / HBD

4 / 2

Rotatable bonds

Heavy atoms / rings

50 / 4

Activity summary

EC50 unknown 20600.00000000 nM
2 activity record(s) imported

InChIKey

ACLTWGZKVIQUPD-XHAHBFBPSA-N

SMILES

CCCCCCCCCCCCCCCCCC(=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

BDBM50497664 (preferred) Erinarol E (source_name) BDBM50497664 (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:BDBM50497664	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50497664	medium ; target=Peroxisome proliferator-activated receptor gamma

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50497664	Open	-	10.1021/np500234f PMID: 25437304
PubChem	CID118719400	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCCCCCCCCCCCCCCCCC(=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/BDB057867/BDB057867.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB057867/BDB057867.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB057867/BDB057867.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB057867/BDB057867.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB057867/BDB057867.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor gamma Q07869 E3 ligase component	BindingDB:BDBM50497664	EC50	20600 nM	Low	DOI: 10.1021/np500234f PMID: 25437304	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50497664	EC50	20600 nM	Low	DOI: 10.1021/np500234f PMID: 25437304	1