E3Docker 2.0

Pemafibrate

E3L048685

Internal ID: BDB048685

Activity data available Local docking-ready structure

Structure

/e3_file/ligand_db/generated/BDB048685/BDB048685.sdf

Basic Properties

Compound ID

E3L048685

Internal ID

BDB048685

Molecular formula

C28H30N2O6

Molecular weight

490.556000

Exact mass

490.210387

XLogP

5.5541

TPSA

94.2600

HBA / HBD

7 / 1

Rotatable bonds

Heavy atoms / rings

36 / 4

Activity summary

EC50 unknown 1.00000000 nM
5 activity record(s) imported

InChIKey

ZHKNLJLMDFQVHJ-RUZDIDTESA-N

SMILES

CC[C@@H](Oc1cccc(CN(CCCOc2ccc(OC)cc2)c2nc3ccccc3o2)c1)C(=O)O

Aliases

BDBM50214899 (preferred) Pemafibrate (source_name) BDBM50214899 (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:BDBM50214899	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50214899	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50214899	Open	-	10.1016/j.bmcl.2014.11.052; 10.1016/j.bmcl.2007.05.066; 10.7270/Q2Z03DDS PMID: 25491112; 17553678; 32339855
PubChem	CID11526038	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC[C@@H](Oc1cccc(CN(CCCOc2ccc(OC)cc2)c2nc3ccccc3o2)c1)C(=O)O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048685/BDB048685.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048685/BDB048685.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048685/BDB048685.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB048685/BDB048685.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB048685/BDB048685.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50214899	EC50	1 nM	Very high	DOI: 10.1016/j.bmcl.2007.05.066 PMID: 17553678	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50214899	EC50	1 nM	Very high	DOI: 10.7270/Q2Z03DDS PMID: 32339855	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50214899	EC50	1 nM	Very high	DOI: 10.1016/j.bmcl.2014.11.052 PMID: 25491112	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50214899	EC50	1100 nM	Low	DOI: 10.1016/j.bmcl.2007.05.066 PMID: 17553678	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50214899	EC50	1700 nM	Low	DOI: 10.1016/j.bmcl.2014.11.052 PMID: 25491112	1