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BDBM50169245

E3L047307

Internal ID: BDB047307

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB047307/BDB047307.sdf

Basic Properties

Compound ID

E3L047307

Internal ID

BDB047307

Molecular formula

C27H35NO5

Molecular weight

453.579000

Exact mass

453.251523

XLogP

6.4085

TPSA

81.6700

HBA / HBD

4 / 1

Rotatable bonds

Heavy atoms / rings

33 / 3

Activity summary

IC50 unknown 51.00000000 nM
4 activity record(s) imported

InChIKey

CMBADTBQKXKEOM-DEOSSOPVSA-N

SMILES

CCCc1cc2c(oc(=O)n2C(C)C)c(CCC)c1O[C@H](C(=O)O)c1ccc(C(C)C)cc1

Aliases

BDBM50169245 (preferred) (S)-(3-Isopropyl-2-oxo-5,7-dipropyl-2,3-dihydro-benzooxazol-6-yloxy)-(4-isopropyl-phenyl)-acetic acid (source_name) BDBM50169245 (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:BDBM50169245	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50169245	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50169245	Open	-	10.1021/jm0502135 PMID: 15974597
PubChem	CID11339979	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCCc1cc2c(oc(=O)n2C(C)C)c(CCC)c1O[C@H](C(=O)O)c1ccc(C(C)C)cc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB047307/BDB047307.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB047307/BDB047307.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB047307/BDB047307.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB047307/BDB047307.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB047307/BDB047307.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50169245	IC50	72 nM	High	DOI: 10.1021/jm0502135 PMID: 15974597	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50169245	EC50	140 nM	Moderate	DOI: 10.1021/jm0502135 PMID: 15974597	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50169245	IC50	51 nM	High	DOI: 10.1021/jm0502135 PMID: 15974597	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50169245	EC50	140 nM	Moderate	DOI: 10.1021/jm0502135 PMID: 15974597	1