E3Docker 2.0

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Fenofibrate

E3L045525

Internal ID: BDB045525

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB045525/BDB045525.sdf

Basic Properties

Compound ID

E3L045525

Internal ID

BDB045525

Molecular formula

C20H21ClO4

Molecular weight

360.837000

Exact mass

360.112837

XLogP

4.6800

TPSA

52.6000

HBA / HBD

4 / 0

Rotatable bonds

Heavy atoms / rings

25 / 2

Activity summary

EC50 unknown 570.00000000 nM
21 activity record(s) imported

InChIKey

YMTINGFKWWXKFG-UHFFFAOYSA-N

SMILES

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

Aliases

BDBM50085042 (preferred) Fenofibrate (source_name) BDBM50085042 (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:BDBM50085042	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50085042	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50085042	Open	-	10.1021/jm900367w; 10.1021/jm990554g; 10.1016/s0960-894x(02)00881-8; 10.1021/jm030631e; 10.1016/j.bmc.2007.11.062; 10.1021/acs.jmedchem.9b01701; 10.1021/jm0205144; 10.1021/jm900964r; 10.1021/jm8003416; 10.1016/j.bmc.2012.11.040; 10.1016/j.ejmech.2017.06.033; 10.1016/j.bmcl.2019.06.062; 10.7270/Q2Z03DDS PMID: 19530681; 10691680; 12482434; 15293980; 18083521; 31930920; 12904063; 19807106; 18826205; 23265844; 28667876; 31320147; 32339855
PubChem	CID3339	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045525/BDB045525.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045525/BDB045525.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045525/BDB045525.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB045525/BDB045525.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB045525/BDB045525.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50085042	IC50	1000 nM	Moderate	DOI: 10.1021/jm900367w PMID: 19530681	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50085042	EC50	30000 nM	Low	DOI: 10.1021/jm990554g PMID: 10691680	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50085042	EC50	30000 nM	Low	DOI: 10.1016/j.ejmech.2017.06.033 PMID: 28667876	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50085042	EC50	33500 nM	Low	DOI: 10.1021/jm900964r PMID: 19807106	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50085042	EC50	30000 nM	Low	DOI: 10.7270/Q2Z03DDS PMID: 32339855	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50085042	EC50	20000 nM	Low	DOI: 10.1021/jm8003416 PMID: 18826205	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50085042	EC50	30000 nM	Low	DOI: 10.1021/jm030631e PMID: 15293980	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50085042	EC50	50000 nM	Low	DOI: 10.1016/j.bmcl.2019.06.062 PMID: 31320147	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50085042	EC50	50000 nM	Low	DOI: 10.1021/jm0205144 PMID: 12904063	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50085042	EC50	33510 nM	Low	DOI: 10.1016/j.bmc.2012.11.040 PMID: 23265844	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50085042	EC50	2000 nM	Low	DOI: 10.1021/jm900367w PMID: 19530681	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50085042	EC50	30000 nM	Low	DOI: 10.1021/acs.jmedchem.9b01701 PMID: 31930920	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50085042	EC50	3210 nM	Low	DOI: 10.1016/s0960-894x(02)00881-8 PMID: 12482434	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50085042	EC50	41000 nM	Low	DOI: 10.1021/jm0205144 PMID: 12904063	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50085042	IC50	>5000 nM	Low	DOI: 10.1021/jm900367w PMID: 19530681	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50085042	EC50	300000 nM	Low	DOI: 10.1021/acs.jmedchem.9b01701 PMID: 31930920	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50085042	EC50	300000 nM	Low	DOI: 10.1021/jm990554g PMID: 10691680	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50085042	EC50	41000 nM	Low	DOI: 10.1016/j.bmc.2007.11.062 PMID: 18083521	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50085042	EC50	300000 nM	Low	DOI: 10.1021/jm030631e PMID: 15293980	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50085042	EC50	>5000 nM	Low	DOI: 10.1021/jm900367w PMID: 19530681	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50085042	EC50	570 nM	Moderate	DOI: 10.1016/s0960-894x(02)00881-8 PMID: 12482434	1