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BDBM50085045

E3L045528

Internal ID: BDB045528

Activity data available Local docking-ready structure

Dock with P37231

Structure

/e3_file/ligand_db/generated/BDB045528/BDB045528.sdf

Basic Properties

Compound ID

E3L045528

Internal ID

BDB045528

Molecular formula

C24H27NO5S

Molecular weight

441.549000

Exact mass

441.160994

XLogP

4.5264

TPSA

91.7800

HBA / HBD

6 / 3

Rotatable bonds

Heavy atoms / rings

31 / 4

Activity summary

Ki unknown 200.00000000 nM
30 activity record(s) imported

InChIKey

BJWJSFCBOIUATF-UHFFFAOYSA-N

SMILES

Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(Cc3sc(=O)[nH]c3O)cc1)O2

Aliases

BDBM50085045 (preferred) 5-[4-(6-Hydroxy-2,5,7,8-tetramethyl-chroman-2-ylmethoxy)-benzyl]-thiazolidine-2,4-dione (source_name) BDBM50085045 (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:BDBM50085045	medium ; target=Peroxisome proliferator-activated receptor gamma

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50085045	Open	-	10.1021/jm9804127; 10.1016/0960-894X(96)00383-6; 10.1016/j.bmc.2018.01.019; 10.1016/j.bmc.2018.10.010; 10.7270/Q29G5RSJ; 10.1021/jm0155188; 10.1016/j.bmcl.2015.05.055; 10.1016/j.bmcl.2006.09.028; 10.1016/j.bmcl.2012.04.062; 10.1016/j.bmcl.2012.02.043; 10.1016/j.bmc.2018.10.033; 10.1021/jm990554g; 10.1021/jm010964g; 10.1016/j.bmcl.2008.04.052; 10.1016/j.bmcl.2012.01.070; 10.1016/j.bmcl.2012.01.136; 10.1021/np200955z; 10.1021/np200343t; 10.1016/j.bmcl.2012.08.099; 10.1016/j.bmcl.2013.06.101; 10.1021/acsmedchemlett.9b00189; 10.1016/j.bmc.2019.115226; 10.1021/acs.jmedchem.0c01874; 10.7270/Q2K35ZR8; 10.7270/Q2862N4K PMID: 9836620; 29398443; 30352713; 34922307; 11405642; 26048793; 17005393; 22579420; 22424975; 30429097; 10691680; 11831892; 18477507; 22342624; 22381047; 22424300; 21800856; 23031596; 23910984; 31312410; 31806266; 33325691; 35797110; 37336069
PubChem	CID17756782	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(Cc3sc(=O)[nH]c3O)cc1)O2	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045528/BDB045528.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045528/BDB045528.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045528/BDB045528.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB045528/BDB045528.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB045528/BDB045528.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50085045	IC50	1285 nM	Low	DOI: 10.1016/j.bmcl.2006.09.028 PMID: 17005393	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50085045	IC50	300 nM	Moderate	DOI: 10.1016/j.bmcl.2012.04.062 PMID: 22579420	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50085045	IC50	340 nM	Moderate	DOI: 10.1016/j.bmcl.2015.05.055 PMID: 26048793	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50085045	IC50	1285 nM	Low	DOI: 10.1021/jm0155188 PMID: 11405642	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50085045	IC50	2600 nM	Low	DOI: 10.1016/j.bmcl.2012.02.043 PMID: 22424975	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50085045	IC50	370 nM	Moderate	DOI: 10.1016/j.bmc.2018.10.033 PMID: 30429097	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50085045	EC50	550 nM	Moderate	DOI: 10.1021/jm990554g PMID: 10691680	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50085045	EC50	980 nM	Moderate	DOI: 10.1021/jm010964g PMID: 11831892	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50085045	EC50	440 nM	Moderate	DOI: 10.1021/np200955z PMID: 22424300	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50085045	EC50	440 nM	Moderate	DOI: 10.1016/j.bmcl.2012.01.070 PMID: 22342624	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50085045	EC50	2000 nM	Low	DOI: 10.1016/j.bmc.2019.115226 PMID: 31806266	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50085045	EC50	340 nM	Moderate	DOI: 10.7270/Q2862N4K PMID: 37336069	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50085045	EC50	2235 nM	Low	DOI: 10.1021/jm0155188 PMID: 11405642	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50085045	EC50	400 nM	Moderate	DOI: 10.1021/np200343t PMID: 21800856	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50085045	EC50	2235 nM	Low	DOI: 10.1016/j.bmcl.2006.09.028 PMID: 17005393	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50085045	EC50	2600 nM	Low	DOI: 10.1016/j.bmcl.2008.04.052 PMID: 18477507	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50085045	EC50	2000 nM	Low	DOI: 10.7270/Q2K35ZR8 PMID: 35797110	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50085045	EC50	537 nM	Moderate	DOI: 10.1021/jm9804127 PMID: 9836620	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50085045	EC50	730 nM	Moderate	DOI: 10.1016/j.bmcl.2012.01.136 PMID: 22381047	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50085045	EC50	215 nM	Moderate	DOI: 10.1021/acsmedchemlett.9b00189 PMID: 31312410	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50085045	EC50	1380 nM	Low	DOI: 10.1021/acs.jmedchem.0c01874 PMID: 33325691	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50085045	EC50	1000 nM	Moderate	DOI: 10.1016/j.bmcl.2013.06.101 PMID: 23910984	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50085045	EC50	1500 nM	Low	DOI: 10.7270/Q29G5RSJ PMID: 34922307	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50085045	EC50	400 nM	Moderate	DOI: 10.1016/j.bmcl.2012.04.062 PMID: 22579420	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50085045	EC50	720 nM	Moderate	DOI: 10.1016/j.bmcl.2012.08.099 PMID: 23031596	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50085045	Ki	400 nM	Moderate	DOI: 10.1016/j.bmc.2018.10.010 PMID: 30352713	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50085045	Ki	3800 nM	Low	DOI: 10.1016/0960-894X(96)00383-6	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50085045	Ki	380 nM	Moderate	DOI: 10.1016/j.bmc.2018.01.019 PMID: 29398443	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50085045	Ki	200 nM	Moderate	DOI: 10.7270/Q29G5RSJ PMID: 34922307	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50085045	Ki	302 nM	Moderate	DOI: 10.1021/jm9804127 PMID: 9836620	1