E3Docker 2.0

Phenylpropanoic acid derivative, 17l

E3L001731

Internal ID: BDB001731

Activity data available Local docking-ready structure

Structure

/e3_file/ligand_db/generated/BDB001731/BDB001731.sdf

Basic Properties

Compound ID

E3L001731

Internal ID

BDB001731

Molecular formula

C28H27NO3

Molecular weight

425.528000

Exact mass

425.199094

XLogP

6.2362

TPSA

63.3300

HBA / HBD

3 / 1

Rotatable bonds

Heavy atoms / rings

32 / 4

Activity summary

IC50 > 3300.00000000 nM
4 activity record(s) imported

InChIKey

OSSJMBVEKCHVPM-UHFFFAOYSA-N

SMILES

Cc1oc(-c2ccccc2)nc1CCCc1ccc(CC(C(=O)O)c2ccccc2)cc1

Aliases

BDBM33296 (preferred) Phenylpropanoic acid derivative, 17l (source_name) BDBM33296 (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:BDBM33296	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM33296	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM33296	Open	-	10.1016/j.bmc.2009.09.001; 10.1016/j.bmc.2008.03.043; 10.1021/jm901108b PMID: 19783444; 18394907; 19827831
PubChem	CID10137230	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	Cc1oc(-c2ccccc2)nc1CCCc1ccc(CC(C(=O)O)c2ccccc2)cc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB001731/BDB001731.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB001731/BDB001731.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB001731/BDB001731.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB001731/BDB001731.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB001731/BDB001731.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM33296	IC50	>3300 nM	Low	DOI: 10.1016/j.bmc.2009.09.001 PMID: 19783444	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM33296	IC50	>3300 nM	Low	DOI: 10.1021/jm901108b PMID: 19827831	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM33296	IC50	4000 nM	Low	DOI: 10.1016/j.bmc.2008.03.043 PMID: 18394907	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM33296	IC50	4000 nM	Low	DOI: 10.1016/j.bmc.2009.09.001 PMID: 19783444	1