E3Docker 2.0

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GW 501516

E3L001168

Internal ID: BDB001168

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB001168/BDB001168.sdf

Basic Properties

Compound ID

E3L001168

Internal ID

BDB001168

Molecular formula

C21H18F3NO3S2

Molecular weight

453.507000

Exact mass

453.068020

XLogP

6.2014

TPSA

59.4200

HBA / HBD

5 / 1

Rotatable bonds

Heavy atoms / rings

30 / 3

Activity summary

EC50 unknown 229.00000000 nM
49 activity record(s) imported

InChIKey

YDBLKRPLXZNVNB-UHFFFAOYSA-N

SMILES

Cc1cc(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O

Aliases

BDBM28661 (preferred) GW 501516 (source_name) BDBM28661 (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:BDBM28661	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM28661	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM28661	Open	-	10.1016/j.bmcl.2008.08.011; 10.1016/j.bmcl.2011.02.077; 10.1016/j.bmc.2012.04.005; 10.1021/jm058056x; 10.1021/jm070511x; 10.1016/s0960-894x(03)00207-5; 10.1016/j.bmcl.2006.05.055; 10.1016/j.bmcl.2006.06.028; 10.1021/jm061202u; 10.1016/j.bmc.2007.05.023; 10.1016/j.bmcl.2007.05.051; 10.1016/j.bmcl.2009.02.072; 10.1016/j.bmc.2010.12.023; 10.1016/j.bmcl.2010.11.030; 10.1016/j.bmc.2011.03.053; 10.1016/j.bmc.2011.10.020; 10.1016/j.bmcl.2007.05.079; 10.1016/j.ejmech.2012.03.055; 10.1016/j.bmcl.2017.11.006; 10.1016/j.bmc.2018.06.044; 10.7270/Q2KK9GV5; 10.7270/Q2NK3KB1; 10.1021/acs.jmedchem.3c00932; 10.1016/j.bmcl.2007.04.047 PMID: 18722772; 21414782; 22564380; 17243659; 17608467; 12699745; 16750626; 16797985; 17343371; 17532641; 17553681; 19275963; 21215640; 21112784; 21515063; 22051054; 17560785; 22534184; 29275935; 30054191; 35063634; 36840990; 37552807; 17512197
PubChem	CID9803963	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	Cc1cc(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB001168/BDB001168.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB001168/BDB001168.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB001168/BDB001168.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB001168/BDB001168.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB001168/BDB001168.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM28661	IC50	1995 nM	Low	DOI: 10.1016/j.bmcl.2011.02.077 PMID: 21414782	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM28661	IC50	463 nM	Moderate	DOI: 10.1016/j.bmcl.2007.04.047 PMID: 17512197	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM28661	IC50	1995 nM	Low	DOI: 10.1016/j.bmc.2012.04.005 PMID: 22564380	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM28661	IC50	1995 nM	Low	DOI: 10.1016/j.bmcl.2008.08.011 PMID: 18722772	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM28661	EC50	3900 nM	Low	DOI: 10.1021/jm061202u PMID: 17343371	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM28661	EC50	2200 nM	Low	DOI: 10.1021/acs.jmedchem.3c00932 PMID: 37552807	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM28661	EC50	10000 nM	Low	DOI: 10.1016/j.bmcl.2006.06.028 PMID: 16797985	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM28661	EC50	>1000 nM	Moderate	DOI: 10.1016/j.bmc.2011.10.020 PMID: 22051054	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM28661	EC50	1100 nM	Low	DOI: 10.1016/j.bmc.2010.12.023 PMID: 21215640	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM28661	EC50	>10000 nM	Low	DOI: 10.1016/j.bmcl.2009.02.072 PMID: 19275963	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM28661	EC50	2200 nM	Low	DOI: 10.7270/Q2KK9GV5 PMID: 35063634	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM28661	EC50	3900 nM	Low	DOI: 10.1016/j.bmcl.2007.05.051 PMID: 17553681	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM28661	EC50	2200 nM	Low	DOI: 10.7270/Q2NK3KB1 PMID: 36840990	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM28661	EC50	1000 nM	Moderate	DOI: 10.1016/j.bmc.2007.05.023 PMID: 17532641	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM28661	EC50	1100 nM	Low	DOI: 10.1021/jm070511x PMID: 17608467	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM28661	EC50	1100 nM	Low	DOI: 10.7270/Q2NK3KB1 PMID: 36840990	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM28661	EC50	1230 nM	Low	DOI: 10.1016/j.bmcl.2006.05.055 PMID: 16750626	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM28661	EC50	1888 nM	Low	DOI: 10.1021/jm058056x PMID: 17243659	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM28661	EC50	229 nM	Moderate	DOI: 10.1016/j.ejmech.2012.03.055 PMID: 22534184	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM28661	EC50	990 nM	Moderate	DOI: 10.1016/j.bmc.2011.03.053 PMID: 21515063	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM28661	EC50	1100 nM	Low	DOI: 10.1016/s0960-894x(03)00207-5 PMID: 12699745	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM28661	EC50	3900 nM	Low	DOI: 10.1016/j.bmcl.2007.05.079 PMID: 17560785	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM28661	EC50	400 nM	Moderate	DOI: 10.1016/j.bmc.2018.06.044 PMID: 30054191	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM28661	EC50	990 nM	Moderate	DOI: 10.1016/j.bmcl.2010.11.030 PMID: 21112784	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM28661	EC50	7700 nM	Low	DOI: 10.1016/j.bmcl.2017.11.006 PMID: 29275935	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM28661	IC50	6310 nM	Low	DOI: 10.1016/j.bmc.2012.04.005 PMID: 22564380	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM28661	IC50	6310 nM	Low	DOI: 10.1016/j.bmcl.2008.08.011 PMID: 18722772	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM28661	IC50	6310 nM	Low	DOI: 10.1016/j.bmcl.2011.02.077 PMID: 21414782	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM28661	EC50	912 nM	Moderate	DOI: 10.1016/j.bmc.2011.10.020 PMID: 22051054	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM28661	EC50	4400 nM	Low	DOI: 10.7270/Q2NK3KB1 PMID: 36840990	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM28661	EC50	850 nM	Moderate	DOI: 10.1021/jm070511x PMID: 17608467	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM28661	EC50	>10000 nM	Low	DOI: 10.1016/j.bmcl.2007.05.079 PMID: 17560785	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM28661	EC50	800 nM	Moderate	DOI: 10.1016/j.bmc.2010.12.023 PMID: 21215640	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM28661	EC50	10000 nM	Low	DOI: 10.1016/j.bmcl.2006.06.028 PMID: 16797985	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM28661	EC50	>1500 nM	Low	DOI: 10.1016/j.bmc.2018.06.044 PMID: 30054191	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM28661	EC50	>10000 nM	Low	DOI: 10.1016/j.bmcl.2006.05.055 PMID: 16750626	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM28661	EC50	8600 nM	Low	DOI: 10.1016/j.bmc.2007.05.023 PMID: 17532641	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM28661	EC50	850 nM	Moderate	DOI: 10.1016/s0960-894x(03)00207-5 PMID: 12699745	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM28661	EC50	8900 nM	Low	DOI: 10.1021/jm058056x PMID: 17243659	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM28661	EC50	4400 nM	Low	DOI: 10.7270/Q2KK9GV5 PMID: 35063634	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM28661	EC50	>1200 nM	Low	DOI: 10.1016/j.ejmech.2012.03.055 PMID: 22534184	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM28661	EC50	4400 nM	Low	DOI: 10.1021/acs.jmedchem.3c00932 PMID: 37552807	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM28661	EC50	850 nM	Moderate	DOI: 10.7270/Q2NK3KB1 PMID: 36840990	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM28661	EC50	>10000 nM	Low	DOI: 10.1016/j.bmcl.2017.11.006 PMID: 29275935	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM28661	EC50	>10000 nM	Low	DOI: 10.1016/j.bmcl.2007.05.051 PMID: 17553681	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM28661	EC50	>10000 nM	Low	DOI: 10.1021/jm061202u PMID: 17343371	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM28661	EC50	4100 nM	Low	DOI: 10.1016/j.bmcl.2010.11.030 PMID: 21112784	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM28661	EC50	4100 nM	Low	DOI: 10.1016/j.bmc.2011.03.053 PMID: 21515063	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM28661	EC50	>10000 nM	Low	DOI: 10.1016/j.bmcl.2009.02.072 PMID: 19275963	1