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BDBM21822

E3L000507

Internal ID: BDB000507

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB000507/BDB000507.sdf

Basic Properties

Compound ID

E3L000507

Internal ID

BDB000507

Molecular formula

C27H31NO6S

Molecular weight

497.613000

Exact mass

497.187209

XLogP

5.9583

TPSA

87.1100

HBA / HBD

7 / 1

Rotatable bonds

Heavy atoms / rings

35 / 4

Activity summary

EC50 unknown 44.00000000 nM
4 activity record(s) imported

InChIKey

GOSXNLFAIVNWCX-IBGZPJMESA-N

SMILES

COc1cc(-c2nc(OC(C)C)cs2)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O

Aliases

BDBM21822 (preferred) 2-[(1S)-5-(3-{2-methoxy-4-[4-(propan-2-yloxy)-1,3-thiazol-2-yl]phenoxy}propoxy)-2,3-dihydro-1H-inden-1-yl]acetic acid (source_name) BDBM21822 (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:BDBM21822	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM21822	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM21822	Open	-	10.1021/jm061299k; 10.1007/s00044-011-9599-z PMID: 17274610
PubChem	CID10323599	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	COc1cc(-c2nc(OC(C)C)cs2)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000507/BDB000507.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000507/BDB000507.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000507/BDB000507.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB000507/BDB000507.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB000507/BDB000507.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM21822	EC50	180 nM	Moderate	DOI: 10.1021/jm061299k PMID: 17274610	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM21822	EC50	5555200 nM	Low	DOI: 10.1007/s00044-011-9599-z	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM21822	EC50	22908700 nM	Low	DOI: 10.1007/s00044-011-9599-z	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM21822	EC50	44 nM	High	DOI: 10.1021/jm061299k PMID: 17274610	1