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BDBM50293854

E3L051231

Internal ID: BDB051231

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB051231/BDB051231.sdf

Basic Properties

Compound ID

E3L051231

Internal ID

BDB051231

Molecular formula

C26H19ClF3NO5

Molecular weight

517.887000

Exact mass

517.090385

XLogP

6.2444

TPSA

77.7600

HBA / HBD

4 / 1

Rotatable bonds

Heavy atoms / rings

36 / 4

Activity summary

IC50 unknown 1.00000000 nM
4 activity record(s) imported

InChIKey

MAPNDWGAIMFUJK-UHFFFAOYSA-N

SMILES

Cc1c(Cc2cccc(OCC(=O)O)c2)c2cc(OC(F)(F)F)ccc2n1C(=O)c1ccc(Cl)cc1

Aliases

BDBM50293854 (preferred) 2-(3-((1-(4-chlorobenzoyl)-2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl)methyl)phenoxy)acetic acid (source_name) BDBM50293854 (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:BDBM50293854	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50293854	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50293854	Open	-	10.1021/jm900367w PMID: 19530681
PubChem	CID45272171	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	Cc1c(Cc2cccc(OCC(=O)O)c2)c2cc(OC(F)(F)F)ccc2n1C(=O)c1ccc(Cl)cc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB051231/BDB051231.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB051231/BDB051231.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB051231/BDB051231.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB051231/BDB051231.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB051231/BDB051231.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50293854	IC50	>15000 nM	Low	DOI: 10.1021/jm900367w PMID: 19530681	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50293854	EC50	>3000 nM	Low	DOI: 10.1021/jm900367w PMID: 19530681	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50293854	IC50	1 nM	Very high	DOI: 10.1021/jm900367w PMID: 19530681	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50293854	EC50	3 nM	Very high	DOI: 10.1021/jm900367w PMID: 19530681	1