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BDBM50168561

E3L047271

Internal ID: BDB047271

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB047271/BDB047271.sdf

Basic Properties

Compound ID

E3L047271

Internal ID

BDB047271

Molecular formula

C28H35ClO5

Molecular weight

487.036000

Exact mass

486.217302

XLogP

7.0400

TPSA

64.9900

HBA / HBD

4 / 1

Rotatable bonds

Heavy atoms / rings

34 / 4

Activity summary

EC50 unknown 1000.00000000 nM
4 activity record(s) imported

InChIKey

IHLBRRGBRGXQCC-MUUNZHRXSA-N

SMILES

CC1(C)CCC(c2ccc(OCCCOc3ccc4c(c3)O[C@@](C)(C(=O)O)CC4)c(Cl)c2)CC1

Aliases

BDBM50168561 (preferred) (R)-7-{3-[2-Chloro-4-(4,4-dimethyl-cyclohexyl)-phenoxy]-propoxy}-2-methyl-chroman-2-carboxylic acid (source_name) BDBM50168561 (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:BDBM50168561	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50168561	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50168561	Open	-	10.1016/j.bmcl.2005.05.028 PMID: 15950464
PubChem	CID44388968	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC1(C)CCC(c2ccc(OCCCOc3ccc4c(c3)O[C@@](C)(C(=O)O)CC4)c(Cl)c2)CC1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB047271/BDB047271.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB047271/BDB047271.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB047271/BDB047271.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB047271/BDB047271.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB047271/BDB047271.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50168561	IC50	1700 nM	Low	DOI: 10.1016/j.bmcl.2005.05.028 PMID: 15950464	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50168561	EC50	1000 nM	Moderate	DOI: 10.1016/j.bmcl.2005.05.028 PMID: 15950464	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50168561	IC50	6400 nM	Low	DOI: 10.1016/j.bmcl.2005.05.028 PMID: 15950464	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50168561	EC50	1000 nM	Moderate	DOI: 10.1016/j.bmcl.2005.05.028 PMID: 15950464	1