E3Docker 2.0

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Pirinixic Acid

E3L000733

Internal ID: BDB000733

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB000733/BDB000733.sdf

Basic Properties

Compound ID

E3L000733

Internal ID

BDB000733

Molecular formula

C14H14ClN3O2S

Molecular weight

323.805000

Exact mass

323.049525

XLogP

3.6671

TPSA

75.1100

HBA / HBD

5 / 2

Rotatable bonds

Heavy atoms / rings

21 / 2

Activity summary

EC50 unknown 1.30000000 nM
58 activity record(s) imported

InChIKey

SZRPDCCEHVWOJX-UHFFFAOYSA-N

SMILES

Cc1cccc(Nc2cc(Cl)nc(SCC(=O)O)n2)c1C

Aliases

BDBM24566 (preferred) Pirinixic Acid (source_name) BDBM24566 (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:BDBM24566	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM24566	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM24566	Open	-	10.1016/j.bmcl.2014.06.077; 10.1016/j.ejmech.2016.12.047; 10.1021/acs.jmedchem.8b01848; 10.1021/jm990554g; 10.1021/jm010964g; 10.1021/jm0309046; 10.1016/j.bmcl.2014.05.058; 10.1016/j.bmcl.2007.03.015; 10.1016/j.bmc.2008.09.045; 10.1016/j.bmcl.2010.03.008; 10.1016/j.bmc.2019.05.028; 10.1016/j.bmc.2018.10.010; 10.1016/j.bmcl.2012.04.062; 10.1016/j.ejmech.2014.10.083; 10.1016/j.bmcl.2004.04.053; 10.1016/j.ejmech.2014.11.044; 10.1016/j.bmcl.2004.12.084; 10.1021/jm0502844; 10.1016/j.bmcl.2005.07.049; 10.1021/jm0601102; 10.1016/j.ejmech.2008.01.029; 10.1016/j.bmc.2008.06.050; 10.1021/jm900941b; 10.1021/jm900964r; 10.1016/j.bmcl.2011.03.020; 10.1016/j.bmc.2012.01.025; 10.1021/jm901272d; 10.1021/ml200091q; 10.1021/jm201306q; 10.1016/j.ejmech.2017.06.006; 10.1021/jm301018z; 10.1016/j.bmc.2012.11.040; 10.1021/acs.jmedchem.8b00835; 10.1016/j.ejmech.2013.02.015; 10.1021/acs.jnatprod.9b00003; 10.1016/j.ejmech.2018.06.034; 10.7270/Q23T9N94; 10.7270/Q2Z03DDS; 10.7270/Q2Q244WN; 10.7270/Q2Q81JRR; 10.72 PMID: 25037914; 28076827; 30702885; 10691680; 11831892; 14584939; 25022880; 17379517; 18835719; 20307981; 31128991; 30352713; 22579420; 25462281; 15177462; 25497132; 15713415; 16107150; 16137885; 17228882; 18329751; 18625559; 19775169; 19807106; 21450468; 22341573; 20073471; 24936232; 22081932; 28609708; 23171045; 23265844; 30199253; 23502212; 31268307; 29940464; 35325635; 32339855; 38185055; 38677560; 38865743
PubChem	CID5694	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	Cc1cccc(Nc2cc(Cl)nc(SCC(=O)O)n2)c1C	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000733/BDB000733.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000733/BDB000733.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000733/BDB000733.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB000733/BDB000733.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB000733/BDB000733.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM24566	IC50	10110 nM	Low	DOI: 10.1016/j.bmcl.2012.04.062 PMID: 22579420	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM24566	IC50	36300 nM	Low	DOI: 10.1016/j.bmcl.2014.06.077 PMID: 25037914	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM24566	EC50	10000 nM	Low	DOI: 10.1016/j.ejmech.2017.06.006 PMID: 28609708	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM24566	EC50	29000 nM	Low	DOI: 10.1016/j.bmcl.2004.12.084 PMID: 15713415	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM24566	EC50	7100 nM	Low	DOI: 10.1016/j.ejmech.2013.02.015 PMID: 23502212	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM24566	EC50	13000 nM	Low	DOI: 10.1016/j.bmcl.2007.03.015 PMID: 17379517	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM24566	EC50	12600 nM	Low	DOI: 10.1021/jm010964g PMID: 11831892	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM24566	EC50	39000 nM	Low	DOI: 10.1016/j.ejmech.2018.06.034 PMID: 29940464	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM24566	EC50	23330 nM	Low	DOI: 10.1021/jm900964r PMID: 19807106	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM24566	EC50	4800 nM	Low	DOI: 10.1016/j.bmcl.2011.03.020 PMID: 21450468	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM24566	EC50	4193 nM	Low	DOI: 10.7270/Q2Q244WN PMID: 38185055	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM24566	EC50	23330 nM	Low	DOI: 10.1016/j.bmc.2012.11.040 PMID: 23265844	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM24566	EC50	542 nM	Moderate	DOI: 10.1021/ml200091q PMID: 24936232	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM24566	EC50	1600 nM	Low	DOI: 10.1016/j.ejmech.2016.12.047 PMID: 28076827	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM24566	EC50	3460 nM	Low	DOI: 10.1016/j.ejmech.2013.02.015 PMID: 23502212	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM24566	EC50	36000 nM	Low	DOI: 10.1021/acs.jmedchem.8b01848 PMID: 30702885	2 source records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM24566	EC50	1560 nM	Low	DOI: 10.1016/j.ejmech.2014.10.083 PMID: 25462281	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM24566	EC50	4800 nM	Low	DOI: 10.1016/j.bmc.2008.06.050 PMID: 18625559	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM24566	EC50	12600 nM	Low	DOI: 10.1021/jm0309046 PMID: 14584939	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM24566	EC50	3000 nM	Low	DOI: 10.1021/acs.jnatprod.9b00003 PMID: 31268307	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM24566	EC50	1560 nM	Low	DOI: 10.1021/jm301018z PMID: 23171045	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM24566	EC50	12000 nM	Low	DOI: 10.1016/j.ejmech.2008.01.029 PMID: 18329751	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM24566	EC50	1560 nM	Low	DOI: 10.7270/Q2RX9HR7 PMID: 38865743	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM24566	EC50	1560 nM	Low	DOI: 10.1021/acs.jmedchem.8b00835 PMID: 30199253	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM24566	EC50	39800 nM	Low	DOI: 10.1016/j.bmcl.2014.05.058 PMID: 25022880	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM24566	EC50	13000 nM	Low	DOI: 10.1016/j.bmcl.2004.12.084 PMID: 15713415	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM24566	EC50	1600 nM	Low	DOI: 10.1021/jm201306q PMID: 22081932	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM24566	EC50	700 nM	Moderate	DOI: 10.1021/jm901272d PMID: 20073471	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM24566	EC50	>10000 nM	Low	DOI: 10.1016/j.bmcl.2005.07.049 PMID: 16137885	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM24566	EC50	650 nM	Moderate	DOI: 10.1021/ml200091q PMID: 24936232	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM24566	EC50	1560 nM	Low	DOI: 10.7270/Q23T9N94 PMID: 35325635	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM24566	EC50	1600 nM	Low	DOI: 10.1021/jm900941b PMID: 19775169	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM24566	EC50	5000 nM	Low	DOI: 10.7270/Q2Z03DDS PMID: 32339855	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM24566	EC50	130 nM	Moderate	DOI: 10.1016/j.bmcl.2012.04.062 PMID: 22579420	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM24566	EC50	1.3 nM	Very high	DOI: 10.7270/Q2Q81JRR PMID: 38677560	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM24566	EC50	1620 nM	Low	DOI: 10.1016/j.ejmech.2014.11.044 PMID: 25497132	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM24566	EC50	5000 nM	Low	DOI: 10.1021/jm990554g PMID: 10691680	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM24566	EC50	740 nM	Moderate	DOI: 10.1021/jm0601102 PMID: 17228882	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM24566	EC50	1600 nM	Low	DOI: 10.1016/j.bmc.2012.01.025 PMID: 22341573	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM24566	EC50	1600 nM	Low	DOI: 10.1021/jm0502844 PMID: 16107150	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM24566	EC50	15500 nM	Low	DOI: 10.1016/j.bmcl.2004.04.053 PMID: 15177462	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM24566	Kd	19 nM	High	DOI: 10.1016/j.ejmech.2016.12.047 PMID: 28076827	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM24566	Ki	4500 nM	Low	DOI: 10.1016/j.bmc.2018.10.010 PMID: 30352713	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM24566	Ki	4130 nM	Low	DOI: 10.1016/j.bmc.2019.05.028 PMID: 31128991	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM24566	IC50	53700 nM	Low	DOI: 10.1016/j.bmcl.2014.06.077 PMID: 25037914	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM24566	EC50	1600 nM	Low	DOI: 10.1016/j.bmc.2008.09.045 PMID: 18835719	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM24566	EC50	29000 nM	Low	DOI: 10.1016/j.bmcl.2007.03.015 PMID: 17379517	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM24566	EC50	60000 nM	Low	DOI: 10.1021/jm990554g PMID: 10691680	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM24566	EC50	29300 nM	Low	DOI: 10.1021/jm010964g PMID: 11831892	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM24566	EC50	53700 nM	Low	DOI: 10.1016/j.bmcl.2010.03.008 PMID: 20307981	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM24566	EC50	54000 nM	Low	DOI: 10.1021/acs.jmedchem.8b01848 PMID: 30702885	2 source records
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM24566	EC50	53700 nM	Low	DOI: 10.1016/j.bmcl.2014.05.058 PMID: 25022880	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM24566	EC50	29300 nM	Low	DOI: 10.1021/jm0309046 PMID: 14584939	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM24566	Kd	1340 nM	Low	DOI: 10.1021/acs.jmedchem.8b01848 PMID: 30702885	2 source records
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM24566	Kd	1297 nM	Low	DOI: 10.1016/j.ejmech.2016.12.047 PMID: 28076827	1