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BDBM21809

E3L000494

Internal ID: BDB000494

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB000494/BDB000494.sdf

Basic Properties

Compound ID

E3L000494

Internal ID

BDB000494

Molecular formula

C30H36N2O5S

Molecular weight

536.694000

Exact mass

536.234493

XLogP

6.1252

TPSA

88.9600

HBA / HBD

6 / 1

Rotatable bonds

Heavy atoms / rings

38 / 4

Activity summary

EC50 unknown 20.00000000 nM
4 activity record(s) imported

InChIKey

BOIFMTPHEQFLJE-NRFANRHFSA-N

SMILES

CCCc1cc(-c2nc(C)c(C(=O)N(C)C)s2)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O

Aliases

BDBM21809 (preferred) 2-[(1S)-5-(3-{4-[5-(dimethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]-2-propylphenoxy}propoxy)-2,3-dihydro-1H-inden-1-yl]acetic acid (source_name) BDBM21809 (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:BDBM21809	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM21809	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM21809	Open	-	10.1021/jm061299k; 10.1007/s00044-011-9599-z PMID: 17274610
PubChem	CID10347115	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCCc1cc(-c2nc(C)c(C(=O)N(C)C)s2)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000494/BDB000494.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000494/BDB000494.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000494/BDB000494.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB000494/BDB000494.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB000494/BDB000494.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM21809	EC50	7143320 nM	Low	DOI: 10.1007/s00044-011-9599-z	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM21809	EC50	140 nM	Moderate	DOI: 10.1021/jm061299k PMID: 17274610	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM21809	EC50	20 nM	High	DOI: 10.1021/jm061299k PMID: 17274610	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM21809	EC50	50118700 nM	Low	DOI: 10.1007/s00044-011-9599-z	1