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BDBM50184253

E3L047773

Internal ID: BDB047773

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB047773/BDB047773.sdf

Basic Properties

Compound ID

E3L047773

Internal ID

BDB047773

Molecular formula

C23H25F3N2O4

Molecular weight

450.457000

Exact mass

450.176642

XLogP

5.3315

TPSA

75.8000

HBA / HBD

5 / 1

Rotatable bonds

Heavy atoms / rings

32 / 3

Activity summary

IC50 unknown 1500.00000000 nM
6 activity record(s) imported

InChIKey

KNURBYIANGVDEG-UHFFFAOYSA-N

SMILES

CCCc1c(OCCCN(C)c2cccc(CC(=O)O)c2)ccc2c(C(F)(F)F)noc12

Aliases

BDBM50184253 (preferred) 2-(3-(Methyl(3-(7-propyl-3-(trifluoromethyl)benzo[d]isoxazol-6-yloxy)propyl)amino)phenyl)acetic acid (source_name) BDBM50184253 (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:BDBM50184253	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50184253	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50184253	Open	-	10.1016/j.bmcl.2006.02.050; 10.1016/j.bmc.2012.04.005 PMID: 16529931; 22564380
PubChem	CID44411977	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCCc1c(OCCCN(C)c2cccc(CC(=O)O)c2)ccc2c(C(F)(F)F)noc12	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB047773/BDB047773.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB047773/BDB047773.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB047773/BDB047773.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB047773/BDB047773.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB047773/BDB047773.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50184253	IC50	1500 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:BDBM50184253	IC50	1500 nM	Low	DOI: 10.1016/j.bmcl.2006.02.050 PMID: 16529931	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50184253	IC50	3000 nM	Low	DOI: 10.1016/j.bmc.2012.04.005 PMID: 22564380	2 source records
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50184253	IC50	3000 nM	Low	DOI: 10.1016/j.bmcl.2006.02.050 PMID: 16529931	1