E3Docker 2.0

BDBM50335273

E3L052973

Internal ID: BDB052973

Activity data available Local docking-ready structure

Structure

/e3_file/ligand_db/generated/BDB052973/BDB052973.sdf

Basic Properties

Compound ID

E3L052973

Internal ID

BDB052973

Molecular formula

C32H41NO4

Molecular weight

503.683000

Exact mass

503.303559

XLogP

6.5265

TPSA

75.6300

HBA / HBD

3 / 2

Rotatable bonds

Heavy atoms / rings

37 / 6

Activity summary

EC50 unknown 83.00000000 nM
6 activity record(s) imported

InChIKey

GUFHDBFHNDUDJA-MRWIZJNUSA-N

SMILES

CCCOc1ccc(C[C@@H](CC)C(=O)O)cc1CNC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1

Aliases

BDBM50335273 (preferred) (R)-2-{3-[(4-adamantan-1-yl-benzoylamino)-methyl]-4-propoxy-benzyl}-butyric acid (source_name) BDBM50335273 (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:BDBM50335273	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50335273	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50335273	Open	-	10.1016/j.bmcl.2007.12.001; 10.1021/jm101233f; 10.1016/j.bmc.2012.08.061 PMID: 18162399; 21128600; 23022278
PubChem	CID44454244	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCCOc1ccc(C[C@@H](CC)C(=O)O)cc1CNC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB052973/BDB052973.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB052973/BDB052973.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB052973/BDB052973.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB052973/BDB052973.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB052973/BDB052973.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50335273	EC50	500 nM	Moderate	DOI: 10.1016/j.bmcl.2007.12.001 PMID: 18162399	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50335273	EC50	500 nM	Moderate	DOI: 10.1021/jm101233f PMID: 21128600	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50335273	EC50	500 nM	Moderate	DOI: 10.1016/j.bmc.2012.08.061 PMID: 23022278	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50335273	EC50	83 nM	High	DOI: 10.1016/j.bmc.2012.08.061 PMID: 23022278	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50335273	EC50	83 nM	High	DOI: 10.1016/j.bmcl.2007.12.001 PMID: 18162399	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50335273	EC50	83 nM	High	DOI: 10.1021/jm101233f PMID: 21128600	1