E3Docker 2.0

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Fenofibric Acid

E3L001207

Internal ID: BDB001207

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB001207/BDB001207.sdf

Basic Properties

Compound ID

E3L001207

Internal ID

BDB001207

Molecular formula

C17H15ClO4

Molecular weight

318.756000

Exact mass

318.065887

XLogP

3.8130

TPSA

63.6000

HBA / HBD

3 / 1

Rotatable bonds

Heavy atoms / rings

22 / 2

Activity summary

EC50 unknown 2646.00000000 nM
42 activity record(s) imported

InChIKey

MQOBSOSZFYZQOK-UHFFFAOYSA-N

SMILES

CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)O

Aliases

BDBM28700 (preferred) Fenofibric Acid (source_name) BDBM28700 (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:BDBM28700	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM28700	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM28700	Open	-	10.1016/j.bmcl.2004.10.042; 10.1021/jm0496436; 10.1021/jm048993p; 10.1016/j.bmcl.2006.09.011; 10.1016/j.bmcl.2009.03.036; 10.1016/j.bmcl.2006.09.028; 10.1021/jm9903601; 10.1021/jm900941b; 10.1016/j.bmcl.2008.01.086; 10.1016/j.bmc.2007.10.007; 10.1021/acs.jmedchem.9b01701; 10.1016/s0960-894x(03)00702-9; 10.1021/jm0155188; 10.1021/jm034173l; 10.1021/jm058056x; 10.1021/jm0309046; 10.1021/jm061202u; 10.1016/j.bmcl.2010.11.032; 10.1016/j.bmcl.2011.02.032; 10.1016/j.bmcl.2011.07.095; 10.1016/j.bmcl.2006.03.075 PMID: 15582409; 15771468; 15801817; 17005394; 19349176; 17005393; 10508427; 19775169; 18280733; 17964792; 31930920; 12951090; 11405642; 14613314; 17243659; 14584939; 17343371; 21130649; 21377875; 21855333; 16617018
PubChem	CID64929	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB001207/BDB001207.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB001207/BDB001207.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB001207/BDB001207.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB001207/BDB001207.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB001207/BDB001207.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM28700	IC50	68000 nM	Low	DOI: 10.1021/jm0155188 PMID: 11405642	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM28700	IC50	>10000 nM	Low	DOI: 10.1021/jm0496436 PMID: 15771468	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM28700	IC50	24000 nM	Low	DOI: 10.1021/jm034173l PMID: 14613314	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM28700	IC50	>10000 nM	Low	DOI: 10.1016/j.bmcl.2006.09.028 PMID: 17005393	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM28700	IC50	>10000 nM	Low	DOI: 10.1016/j.bmcl.2004.10.042 PMID: 15582409	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM28700	IC50	35000 nM	Low	DOI: 10.1021/jm048993p PMID: 15801817	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM28700	IC50	>10000 nM	Low	DOI: 10.1016/j.bmcl.2006.09.011 PMID: 17005394	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM28700	IC50	106000 nM	Low	DOI: 10.1016/j.bmcl.2009.03.036 PMID: 19349176	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM28700	EC50	12000 nM	Low	DOI: 10.1016/j.bmcl.2010.11.032 PMID: 21130649	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM28700	EC50	30000 nM	Low	DOI: 10.1021/jm900941b PMID: 19775169	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM28700	EC50	>10000 nM	Low	DOI: 10.1021/jm0496436 PMID: 15771468	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM28700	EC50	>10000 nM	Low	DOI: 10.1021/jm061202u PMID: 17343371	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM28700	EC50	12000 nM	Low	DOI: 10.1016/j.bmcl.2011.02.032 PMID: 21377875	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM28700	EC50	30000 nM	Low	DOI: 10.1016/j.bmcl.2008.01.086 PMID: 18280733	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM28700	EC50	15000 nM	Low	DOI: 10.1021/jm048993p PMID: 15801817	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM28700	EC50	>10000 nM	Low	DOI: 10.1016/j.bmcl.2006.09.028 PMID: 17005393	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM28700	EC50	30000 nM	Low	DOI: 10.1021/acs.jmedchem.9b01701 PMID: 31930920	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM28700	EC50	>10000 nM	Low	DOI: 10.1016/j.bmcl.2004.10.042 PMID: 15582409	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM28700	EC50	9200 nM	Low	DOI: 10.1016/j.bmcl.2006.03.075 PMID: 16617018	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM28700	EC50	>100000 nM	Low	DOI: 10.1016/j.bmc.2007.10.007 PMID: 17964792	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM28700	EC50	30000 nM	Low	DOI: 10.1021/jm058056x PMID: 17243659	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM28700	EC50	2646 nM	Low	DOI: 10.1016/j.bmcl.2006.09.011 PMID: 17005394	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM28700	EC50	30000 nM	Low	DOI: 10.1021/jm9903601 PMID: 10508427	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM28700	EC50	69000 nM	Low	DOI: 10.1016/j.bmcl.2009.03.036 PMID: 19349176	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM28700	EC50	4500 nM	Low	DOI: 10.1016/j.bmcl.2011.07.095 PMID: 21855333	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM28700	EC50	13000 nM	Low	DOI: 10.1021/jm034173l PMID: 14613314	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM28700	EC50	32050 nM	Low	DOI: 10.1021/jm0309046 PMID: 14584939	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM28700	Ki	35000 nM	Low	DOI: 10.1016/s0960-894x(03)00702-9 PMID: 12951090	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM28700	IC50	>25000 nM	Low	DOI: 10.1021/jm0496436 PMID: 15771468	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM28700	IC50	>10000 nM	Low	DOI: 10.1016/j.bmcl.2004.10.042 PMID: 15582409	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM28700	IC50	>10000 nM	Low	DOI: 10.1016/j.bmcl.2006.09.011 PMID: 17005394	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM28700	IC50	>10000 nM	Low	DOI: 10.1016/j.bmcl.2006.09.028 PMID: 17005393	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM28700	IC50	744000 nM	Low	DOI: 10.1016/j.bmcl.2009.03.036 PMID: 19349176	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM28700	IC50	>50000 nM	Low	DOI: 10.1021/jm048993p PMID: 15801817	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM28700	EC50	300000 nM	Low	DOI: 10.1021/acs.jmedchem.9b01701 PMID: 31930920	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM28700	EC50	100000 nM	Low	DOI: 10.1016/j.bmc.2007.10.007 PMID: 17964792	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM28700	EC50	>100000 nM	Low	DOI: 10.1016/j.bmcl.2008.01.086 PMID: 18280733	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM28700	EC50	>100000 nM	Low	DOI: 10.1021/jm0496436 PMID: 15771468	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM28700	EC50	300000 nM	Low	DOI: 10.1021/jm9903601 PMID: 10508427	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM28700	EC50	217000 nM	Low	DOI: 10.1016/j.bmcl.2009.03.036 PMID: 19349176	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM28700	EC50	>100000 nM	Low	DOI: 10.1021/jm048993p PMID: 15801817	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM28700	EC50	300000 nM	Low	DOI: 10.1021/jm900941b PMID: 19775169	1