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BDBM50194627

E3L048088

Internal ID: BDB048088

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB048088/BDB048088.sdf

Basic Properties

Compound ID

E3L048088

Internal ID

BDB048088

Molecular formula

C29H32O5

Molecular weight

460.570000

Exact mass

460.224974

XLogP

6.0420

TPSA

72.8300

HBA / HBD

4 / 1

Rotatable bonds

Heavy atoms / rings

34 / 3

Activity summary

EC50 unknown 4.00000000 nM
12 activity record(s) imported

InChIKey

ONHBOWNRMGRYNP-OAQYLSRUSA-N

SMILES

CCc1ccc(O[C@H](C)CCOc2ccc(CCC(=O)O)c(C)c2)c(C(=O)c2ccccc2)c1

Aliases

BDBM50194627 (preferred) (R)-3-(4-(3-(2-benzoyl-4-ethylphenoxy)butoxy)-2-methylphenyl)propanoic acid (source_name) BDBM50194627 (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:BDBM50194627	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50194627	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50194627	Open	-	10.1021/jm060617c; 10.1016/j.bmcl.2006.11.029; 10.1016/j.bmc.2012.04.005 PMID: 16970391; 17129725; 22564380
PubChem	CID11431103	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCc1ccc(O[C@H](C)CCOc2ccc(CCC(=O)O)c(C)c2)c(C(=O)c2ccccc2)c1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048088/BDB048088.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048088/BDB048088.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048088/BDB048088.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB048088/BDB048088.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB048088/BDB048088.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50194627	IC50	8260 nM	Low	DOI: 10.1016/j.bmc.2012.04.005 PMID: 22564380	2 source records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50194627	IC50	4257 nM	Low	DOI: 10.1016/j.bmcl.2006.11.029 PMID: 17129725	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50194627	IC50	4257 nM	Low	DOI: 10.1021/jm060617c PMID: 16970391	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50194627	EC50	877 nM	Moderate	DOI: 10.1021/jm060617c PMID: 16970391	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50194627	EC50	877 nM	Moderate	DOI: 10.1016/j.bmcl.2006.11.029 PMID: 17129725	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50194627	IC50	5 nM	Very high	DOI: 10.1016/j.bmcl.2006.11.029 PMID: 17129725	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50194627	IC50	12 nM	High	DOI: 10.1016/j.bmc.2012.04.005 PMID: 22564380	2 source records
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50194627	IC50	5 nM	Very high	DOI: 10.1021/jm060617c PMID: 16970391	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50194627	EC50	4 nM	Very high	DOI: 10.1016/j.bmcl.2006.11.029 PMID: 17129725	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50194627	EC50	4 nM	Very high	DOI: 10.1021/jm060617c PMID: 16970391	1