E3Docker 2.0

Erinarol B

E3L057872

Internal ID: BDB057872

Activity data available Local docking-ready structure

Structure

/e3_file/ligand_db/generated/BDB057872/BDB057872.sdf

Basic Properties

Compound ID

E3L057872

Internal ID

BDB057872

Molecular formula

C46H74O4

Molecular weight

691.094000

Exact mass

690.558711

XLogP

12.0213

TPSA

59.0600

HBA / HBD

4 / 1

Rotatable bonds

Heavy atoms / rings

50 / 5

Activity summary

EC50 unknown 6400.00000000 nM
2 activity record(s) imported

InChIKey

MGFBXSWNQHWTJQ-SPHUGTQJSA-N

SMILES

CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H]1C2=C3CC[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@@]23O[C@@H]13

Aliases

BDBM50497669 (preferred) Erinarol B (source_name) BDBM50497669 (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:BDBM50497669	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50497669	medium ; target=Peroxisome proliferator-activated receptor gamma

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50497669	Open	-	10.1021/np500234f PMID: 25437304
PubChem	CID101893614	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]1C2=C3CC[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@@]23O[C@@H]13	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB057872/BDB057872.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB057872/BDB057872.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB057872/BDB057872.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB057872/BDB057872.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB057872/BDB057872.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor gamma Q07869 E3 ligase component	BindingDB:BDBM50497669	EC50	6400 nM	Low	DOI: 10.1021/np500234f PMID: 25437304	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50497669	EC50	6400 nM	Low	DOI: 10.1021/np500234f PMID: 25437304	1