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BDBM50227747

E3L048938

Internal ID: BDB048938

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB048938/BDB048938.sdf

Basic Properties

Compound ID

E3L048938

Internal ID

BDB048938

Molecular formula

C26H24F3NO5

Molecular weight

487.474000

Exact mass

487.160658

XLogP

5.9781

TPSA

84.8600

HBA / HBD

4 / 2

Rotatable bonds

Heavy atoms / rings

35 / 3

Activity summary

IC50 unknown 18.00000000 nM
6 activity record(s) imported

InChIKey

RLTVFWLIKGNVBV-UHFFFAOYSA-N

SMILES

Cc1cc(Oc2cccc(CNC(=O)c3ccc(C(F)(F)F)cc3)c2)ccc1OC(C)(C)C(=O)O

Aliases

BDBM50227747 (preferred) 2-Methyl-2-(2-methyl-4-(3-((4-(trifluoromethyl)benzamido)methyl)phenoxy)phenoxy)propanoic acid (source_name) BDBM50227747 (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:BDBM50227747	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50227747	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50227747	Open	-	10.1016/j.bmcl.2007.10.047; 10.1016/j.bmc.2012.04.005 PMID: 18029178; 22564380
PubChem	CID44434337	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	Cc1cc(Oc2cccc(CNC(=O)c3ccc(C(F)(F)F)cc3)c2)ccc1OC(C)(C)C(=O)O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048938/BDB048938.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048938/BDB048938.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048938/BDB048938.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB048938/BDB048938.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB048938/BDB048938.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50227747	IC50	3483 nM	Low	DOI: 10.1016/j.bmc.2012.04.005 PMID: 22564380	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50227747	IC50	3487 nM	Low	DOI: 10.1016/j.bmcl.2007.10.047 PMID: 18029178	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50227747	EC50	1253 nM	Low	DOI: 10.1016/j.bmcl.2007.10.047 PMID: 18029178	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50227747	IC50	18 nM	High	DOI: 10.1016/j.bmc.2012.04.005 PMID: 22564380	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50227747	IC50	18 nM	High	DOI: 10.1016/j.bmcl.2007.10.047 PMID: 18029178	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50227747	EC50	42 nM	High	DOI: 10.1016/j.bmcl.2007.10.047 PMID: 18029178	1