E3Docker 2.0

BDBM50550152

E3L060414

Internal ID: BDB060414

Activity data available Local docking-ready structure

Structure

/e3_file/ligand_db/generated/BDB060414/BDB060414.sdf

Basic Properties

Compound ID

E3L060414

Internal ID

BDB060414

Molecular formula

C26H44O5

Molecular weight

436.633000

Exact mass

436.318875

XLogP

4.0848

TPSA

97.9900

HBA / HBD

4 / 4

Rotatable bonds

Heavy atoms / rings

31 / 4

Activity summary

EC50 > 100000.00000000 nM
2 activity record(s) imported

InChIKey

UEXTVLKDFZEPMH-PAEMJXPASA-N

SMILES

CC[C@H]1[C@@H](O)[C@@H]2[C@H]([C@@H](O)C[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12

Aliases

BDBM50550152 (preferred) BDBM50550152 (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:BDBM50550152	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50550152	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50550152	Open	-	10.1021/acs.jmedchem.6b01126 PMID: 27652492

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC[C@H]1[C@@H](O)[C@@H]2[C@H]([C@@H](O)C[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB060414/BDB060414.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB060414/BDB060414.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB060414/BDB060414.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB060414/BDB060414.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB060414/BDB060414.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50550152	EC50	>100000 nM	Low	DOI: 10.1021/acs.jmedchem.6b01126 PMID: 27652492	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50550152	EC50	>100000 nM	Low	DOI: 10.1021/acs.jmedchem.6b01126 PMID: 27652492	1