E3Docker 2.0

BDBM50225835

E3L048911

Internal ID: BDB048911

Activity data available Local docking-ready structure

Structure

/e3_file/ligand_db/generated/BDB048911/BDB048911.sdf

Basic Properties

Compound ID

E3L048911

Internal ID

BDB048911

Molecular formula

C21H27NO5

Molecular weight

373.449000

Exact mass

373.188923

XLogP

4.1350

TPSA

81.7900

HBA / HBD

5 / 1

Rotatable bonds

Heavy atoms / rings

27 / 3

Activity summary

EC50 unknown 10.00000000 nM
6 activity record(s) imported

InChIKey

IMYPSTHZBIWMNA-NBEIKUQISA-N

SMILES

Cc1ccc(-c2nc(CCCC[C@H]3CO[C@@](C)(C(=O)O)OC3)c(C)o2)cc1

Aliases

BDBM50225835 (preferred) BDBM50225835 (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:BDBM50225835	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50225835	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50225835	Open	-	10.1016/j.bmcl.2008.08.112; 10.1016/j.bmc.2007.10.007; 10.1016/j.bmcl.2008.10.062 PMID: 18805005; 17964792; 18976908

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	Cc1ccc(-c2nc(CCCC[C@H]3CO[C@@](C)(C(=O)O)OC3)c(C)o2)cc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048911/BDB048911.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048911/BDB048911.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048911/BDB048911.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB048911/BDB048911.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB048911/BDB048911.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50225835	EC50	10 nM	Very high	DOI: 10.1016/j.bmc.2007.10.007 PMID: 17964792	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50225835	EC50	7000 nM	Low	DOI: 10.1016/j.bmcl.2008.08.112 PMID: 18805005	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50225835	EC50	52 nM	High	DOI: 10.1016/j.bmcl.2008.10.062 PMID: 18976908	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50225835	EC50	7000 nM	Low	DOI: 10.1016/j.bmcl.2008.08.112 PMID: 18805005	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50225835	EC50	6850 nM	Low	DOI: 10.1016/j.bmcl.2008.10.062 PMID: 18976908	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50225835	EC50	9600 nM	Low	DOI: 10.1016/j.bmc.2007.10.007 PMID: 17964792	1