E3Docker 2.0

Amorfrutin A

E3L004012

Internal ID: BDB004012

Activity data available Local docking-ready structure

Structure

/e3_file/ligand_db/generated/BDB004012/BDB004012.sdf

Basic Properties

Compound ID

E3L004012

Internal ID

BDB004012

Molecular formula

C21H24O4

Molecular weight

340.419000

Exact mass

340.167459

XLogP

4.3929

TPSA

66.7600

HBA / HBD

3 / 2

Rotatable bonds

Heavy atoms / rings

25 / 2

Activity summary

Ki unknown 236.00000000 nM
5 activity record(s) imported

InChIKey

CTNFTPUIYFUXBE-UHFFFAOYSA-N

SMILES

COc1cc(CCc2ccccc2)c(C(=O)O)c(O)c1CC=C(C)C

Aliases

BDBM91427 (preferred) Amorfrutin A (source_name) BDBM91427 (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:BDBM91427	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM91427	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM91427	Open	-	10.7270/Q2988C8B; 10.1021/jm3013272; 10.1021/jm501155f PMID: 33992930; 23286787; 25734377
PubChem	CID17950432	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	COc1cc(CCc2ccccc2)c(C(=O)O)c(O)c1CC=C(C)C	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB004012/BDB004012.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB004012/BDB004012.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB004012/BDB004012.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB004012/BDB004012.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB004012/BDB004012.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM91427	Kd	27000 nM	Low	DOI: 10.1021/jm3013272 PMID: 23286787	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM91427	EC50	458 nM	Moderate	DOI: 10.1021/jm3013272 PMID: 23286787	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM91427	EC50	458 nM	Moderate	DOI: 10.1021/jm501155f PMID: 25734377	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM91427	Kd	236 nM	Moderate	DOI: 10.1021/jm3013272 PMID: 23286787	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM91427	Ki	236 nM	Moderate	DOI: 10.7270/Q2988C8B PMID: 33992930	1