E3Docker 2.0

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GW-7647

E3L045726

Internal ID: BDB045726

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869 Dock with Q8TAF3

Structure

/e3_file/ligand_db/generated/BDB045726/BDB045726.sdf

Basic Properties

Compound ID

E3L045726

Internal ID

BDB045726

Molecular formula

C29H46N2O3S

Molecular weight

502.765000

Exact mass

502.322914

XLogP

7.2793

TPSA

69.6400

HBA / HBD

3 / 2

Rotatable bonds

Heavy atoms / rings

35 / 3

Activity summary

Ki unknown 0.05410000 nM
50 activity record(s) imported

InChIKey

PKNYXWMTHFMHKD-UHFFFAOYSA-N

SMILES

CC(C)(Sc1ccc(CCN(CCCCC2CCCCC2)C(=O)NC2CCCCC2)cc1)C(=O)O

Aliases

BDBM50099491 (preferred) GW-7647 (source_name) BDBM50099491 (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:BDBM50099491	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50099491	medium ; target=Peroxisome proliferator-activated receptor alpha
Q8TAF3	WDR48;KIAA1449;UAF1 WD repeat-containing protein 48	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50099491	medium ; target=WD repeat-containing protein 48

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50099491	Open	-	10.1021/jm3013272; 10.1016/s0960-894x(01)00188-3; 10.1021/acs.jmedchem.7b00805; 10.1016/j.bmc.2019.05.028; 10.7270/Q24F1VRX; 10.7270/Q2G44VDK; 10.1016/j.bmcl.2012.08.010; 10.1016/j.bmcl.2014.04.019; 10.1016/j.bmcl.2014.04.112; 10.1016/j.bmcl.2014.09.053; 10.1016/j.bmcl.2014.11.052; 10.1016/j.bmcl.2014.05.058; 10.1021/acs.jmedchem.5b00849; 10.1021/acs.jmedchem.5b01239; 10.1016/j.bmc.2016.08.045; 10.1021/jm900878u; 10.1016/j.bmcl.2010.03.008; 10.1016/j.bmcl.2011.06.028; 10.1016/j.ejmech.2011.08.022; 10.1016/j.bmcl.2017.05.037; 10.1021/jm300068n; 10.1021/jm101360s; 10.1021/np200343t; 10.1016/j.ejmech.2012.10.019; 10.1021/jm301194c; 10.1016/j.bmcl.2012.09.111; 10.1016/j.ejmech.2018.09.071; 10.1021/acsmedchemlett.9b00189; 10.1016/j.bmc.2016.08.067; 10.1021/acs.jmedchem.6b01126; 10.1021/acs.jmedchem.0c01555; 10.1016/j.ejmech.2021.113388; 10.1016/j.ejmech.2021.113807; 10.1021/acs.jmedchem.1c02002; 10.7270/Q2K35ZR8; 10.7270/Q2CR5ZFX; 10.7270/Q2DJ5KQ6; 10.7270/Q2H99983; 10.7270/Q2KS6WRQ; 10.102 PMID: 23286787; 11354382; 28799755; 31128991; 35859875; 36475432; 22939697; 24821375; 24856059; 25305688; 25491112; 25022880; 26226490; 26595749; 27591006; 19791744; 20307981; 21742490; 21889235; 28539218; 22582973; 22260081; 21800856; 23137448; 23130964; 23102891; 30296685; 31312410; 27622746; 27652492; 33142057; 33784603; 34455359; 35060744; 35797110; 34954593; 35051813; 35089724; 37312852; 37243609; 38522113; 27362876
PubChem	CID3392731	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC(C)(Sc1ccc(CCN(CCCCC2CCCCC2)C(=O)NC2CCCCC2)cc1)C(=O)O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045726/BDB045726.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045726/BDB045726.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045726/BDB045726.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB045726/BDB045726.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB045726/BDB045726.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50099491	IC50	0.46 nM	Very high	DOI: 10.1016/j.bmcl.2012.08.010 PMID: 22939697	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50099491	EC50	6 nM	Very high	DOI: 10.1016/s0960-894x(01)00188-3 PMID: 11354382	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50099491	EC50	200 nM	Moderate	DOI: 10.1016/j.ejmech.2011.08.022 PMID: 21889235	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50099491	EC50	230 nM	Moderate	DOI: 10.1016/j.bmcl.2014.05.058 PMID: 25022880	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50099491	EC50	200 nM	Moderate	DOI: 10.1021/acs.jmedchem.5b01239 PMID: 26595749	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50099491	EC50	2080 nM	Low	DOI: 10.1016/j.ejmech.2021.113388 PMID: 33784603	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50099491	EC50	200 nM	Moderate	DOI: 10.1016/j.bmcl.2011.06.028 PMID: 21742490	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50099491	EC50	18600 nM	Low	DOI: 10.1016/j.bmcl.2014.04.019 PMID: 24821375	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50099491	EC50	200 nM	Moderate	DOI: 10.1016/j.bmcl.2012.09.111 PMID: 23102891	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50099491	EC50	7 nM	Very high	DOI: 10.1016/j.ejmech.2018.09.071 PMID: 30296685	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50099491	EC50	1.4 nM	Very high	DOI: 10.1021/acs.jmedchem.1c02002 PMID: 35060744	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50099491	EC50	9 nM	Very high	DOI: 10.7270/Q2DJ5KQ6 PMID: 35051813	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50099491	EC50	50 nM	High	DOI: 10.1021/jm101360s PMID: 22260081	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50099491	EC50	230 nM	Moderate	DOI: 10.1016/j.bmcl.2010.03.008 PMID: 20307981	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50099491	EC50	14 nM	High	DOI: 10.1016/j.bmcl.2014.04.112 PMID: 24856059	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50099491	EC50	15 nM	High	DOI: 10.1016/j.bmcl.2014.11.052 PMID: 25491112	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50099491	EC50	2 nM	Very high	DOI: 10.7270/Q25X2FHB PMID: 38522113	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50099491	EC50	7.1 nM	Very high	DOI: 10.1016/j.bmcl.2014.04.112 PMID: 24856059	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50099491	EC50	3 nM	Very high	DOI: 10.1021/acs.jmedchem.6b01126 PMID: 27652492	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50099491	EC50	5.7 nM	Very high	DOI: 10.7270/Q2KS6WRQ PMID: 37312852	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50099491	EC50	21 nM	High	DOI: 10.1016/j.bmc.2016.08.045 PMID: 27591006	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50099491	EC50	1.6 nM	Very high	DOI: 10.1021/acs.jmedchem.2c02123 PMID: 37243609	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50099491	EC50	250 nM	Moderate	DOI: 10.1016/j.bmcl.2014.05.058 PMID: 25022880	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50099491	EC50	21 nM	High	DOI: 10.1016/j.bmc.2016.08.067 PMID: 27622746	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50099491	EC50	1.8 nM	Very high	DOI: 10.1021/jm300068n PMID: 22582973	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50099491	EC50	26 nM	High	DOI: 10.1016/j.bmcl.2017.05.037 PMID: 28539218	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50099491	EC50	5 nM	Very high	DOI: 10.1021/acsmedchemlett.9b00189 PMID: 31312410	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50099491	EC50	9 nM	Very high	DOI: 10.1016/j.ejmech.2021.113807 PMID: 34455359	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50099491	EC50	6 nM	Very high	DOI: 10.1016/j.ejmech.2018.09.071 PMID: 30296685	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50099491	EC50	20 nM	High	DOI: 10.7270/Q2G44VDK PMID: 36475432	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50099491	EC50	0.89 nM	Very high	DOI: 10.1016/j.bmcl.2014.09.053 PMID: 25305688	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50099491	EC50	0.6 nM	Very high	DOI: 10.1021/np200343t PMID: 21800856	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50099491	EC50	200 nM	Moderate	DOI: 10.1016/j.ejmech.2012.10.019 PMID: 23137448	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50099491	EC50	5.4 nM	Very high	DOI: 10.1021/acs.jmedchem.0c01555 PMID: 33142057	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50099491	EC50	200 nM	Moderate	DOI: 10.1021/jm900878u PMID: 19791744	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50099491	EC50	200 nM	Moderate	DOI: 10.1021/jm301194c PMID: 23130964	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50099491	EC50	6.5 nM	Very high	DOI: 10.7270/Q2H99983 PMID: 35089724	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50099491	EC50	1 nM	Very high	DOI: 10.7270/Q2K35ZR8 PMID: 35797110	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50099491	EC50	6.5 nM	Very high	DOI: 10.1021/acs.jmedchem.5b00849 PMID: 26226490	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50099491	EC50	7 nM	Very high	DOI: 10.7270/Q2CR5ZFX PMID: 34954593	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50099491	Kd	1 nM	Very high	DOI: 10.1021/jm3013272 PMID: 23286787	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50099491	Kd	32 nM	High	DOI: 10.1016/j.bmcl.2014.04.112 PMID: 24856059	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50099491	Kd	96400 nM	Low	DOI: 10.1016/j.bmcl.2014.04.019 PMID: 24821375	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50099491	Ki	7 nM	Very high	DOI: 10.7270/Q2G44VDK PMID: 36475432	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50099491	Ki	1.2 nM	Very high	DOI: 10.1016/j.bmc.2019.05.028 PMID: 31128991	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50099491	Ki	0.0541 nM	Very high	DOI: 10.1021/acs.jmedchem.7b00805 PMID: 28799755	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50099491	Ki	10 nM	Very high	DOI: 10.7270/Q24F1VRX PMID: 35859875	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50099491	EC50	1100 nM	Low	DOI: 10.1016/s0960-894x(01)00188-3 PMID: 11354382	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50099491	Kd	180 nM	Moderate	DOI: 10.1021/jm3013272 PMID: 23286787	1
WD repeat-containing protein 48 Q8TAF3 E3 ligase component	BindingDB:BDBM50099491	IC50	5000 nM	Low	DOI: 10.1021/acs.jmedchem.6b00596 PMID: 27362876	1