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BDBM50109551

E3L045952

Internal ID: BDB045952

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB045952/BDB045952.sdf

Basic Properties

Compound ID

E3L045952

Internal ID

BDB045952

Molecular formula

C25H25NO5

Molecular weight

419.477000

Exact mass

419.173273

XLogP

5.0416

TPSA

68.2300

HBA / HBD

5 / 1

Rotatable bonds

Heavy atoms / rings

31 / 4

Activity summary

Ki unknown 90.00000000 nM
20 activity record(s) imported

InChIKey

WMUIIGVAWPWQAW-DEOSSOPVSA-N

SMILES

CCO[C@@H](Cc1ccc(OCCN2c3ccccc3Oc3ccccc32)cc1)C(=O)O

Aliases

BDBM50109551 (preferred) (2S)-2-Ethoxy-3-{4-[2-(10H-phenoxazin-10-YL)ethoxy]phenyl}propanoic acid (source_name) BDBM50109551 (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:BDBM50109551	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50109551	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50109551	Open	-	10.1021/jm030631e; 10.1021/jm021027r; 10.1007/s00044-012-0003-4; 10.1021/jm010964g; 10.1016/s0960-894x(02)00881-8; 10.1016/j.bmcl.2017.05.037; 10.1007/s00044-011-9818-7 PMID: 15293980; 12672231; 11831892; 12482434; 28539218
PubChem	CID447458	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCO[C@@H](Cc1ccc(OCCN2c3ccccc3Oc3ccccc32)cc1)C(=O)O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045952/BDB045952.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045952/BDB045952.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045952/BDB045952.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB045952/BDB045952.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB045952/BDB045952.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50109551	IC50	980 nM	Moderate	DOI: 10.1021/jm021027r PMID: 12672231	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50109551	EC50	3200 nM	Low	DOI: 10.1021/jm030631e PMID: 15293980	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50109551	EC50	3236 nM	Low	DOI: 10.1007/s00044-011-9818-7	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50109551	EC50	3200 nM	Low	DOI: 10.1021/jm021027r PMID: 12672231	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50109551	EC50	3210 nM	Low	DOI: 10.1007/s00044-012-0003-4	2 source records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50109551	EC50	2800 nM	Low	DOI: 10.1016/j.bmcl.2017.05.037 PMID: 28539218	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50109551	EC50	3210 nM	Low	DOI: 10.1016/s0960-894x(02)00881-8 PMID: 12482434	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50109551	EC50	3210 nM	Low	DOI: 10.1021/jm010964g PMID: 11831892	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50109551	Ki	980 nM	Moderate	DOI: 10.1021/jm030631e PMID: 15293980	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50109551	IC50	92 nM	High	DOI: 10.1021/jm021027r PMID: 12672231	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50109551	EC50	575 nM	Moderate	DOI: 10.1007/s00044-012-0003-4	2 source records
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50109551	EC50	570 nM	Moderate	DOI: 10.1021/jm030631e PMID: 15293980	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50109551	EC50	575 nM	Moderate	DOI: 10.1007/s00044-011-9818-7	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50109551	EC50	600 nM	Moderate	DOI: 10.1021/jm021027r PMID: 12672231	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50109551	EC50	570 nM	Moderate	DOI: 10.1016/s0960-894x(02)00881-8 PMID: 12482434	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50109551	EC50	570 nM	Moderate	DOI: 10.1016/j.bmcl.2017.05.037 PMID: 28539218	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50109551	EC50	570 nM	Moderate	DOI: 10.1021/jm010964g PMID: 11831892	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50109551	Ki	90 nM	High	DOI: 10.1021/jm030631e PMID: 15293980	1