E3Docker 2.0

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Bezafibrate

E3L001208

Internal ID: BDB001208

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB001208/BDB001208.sdf

Basic Properties

Compound ID

E3L001208

Internal ID

BDB001208

Molecular formula

C19H20ClNO4

Molecular weight

361.825000

Exact mass

361.108086

XLogP

3.5545

TPSA

75.6300

HBA / HBD

3 / 2

Rotatable bonds

Heavy atoms / rings

25 / 2

Activity summary

EC50 unknown 3000.00000000 nM
27 activity record(s) imported

InChIKey

IIBYAHWJQTYFKB-UHFFFAOYSA-N

SMILES

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

Aliases

BDBM28701 (preferred) Bezafibrate (source_name) BDBM28701 (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:BDBM28701	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM28701	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM28701	Open	-	10.1021/jm9903601; 10.1021/jm990554g; 10.1016/s0960-894x(01)00672-2; 10.1021/jm010964g; 10.1021/jm0205144; 10.1021/jm030631e; 10.1016/j.bmc.2010.12.023; 10.1016/j.bmcl.2008.01.086; 10.1016/j.bmc.2007.10.007; 10.1016/j.bmc.2012.11.040; 10.7270/Q2TM7GQ4; 10.7270/Q25X2FHB; 10.1021/jm058056x; 10.1021/jm900823s; 10.1021/acs.jmedchem.0c01555 PMID: 10508427; 10691680; 11738577; 11831892; 12904063; 15293980; 21215640; 18280733; 17964792; 23265844; 38460271; 38522113; 17243659; 19817384; 33142057
PubChem	CID39042	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB001208/BDB001208.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB001208/BDB001208.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB001208/BDB001208.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB001208/BDB001208.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB001208/BDB001208.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM28701	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:BDBM28701	EC50	50000 nM	Low	DOI: 10.1021/jm058056x PMID: 17243659	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM28701	EC50	31700 nM	Low	DOI: 10.1021/acs.jmedchem.0c01555 PMID: 33142057	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM28701	EC50	46580 nM	Low	DOI: 10.1016/j.bmc.2012.11.040 PMID: 23265844	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM28701	EC50	35700 nM	Low	DOI: 10.1021/jm010964g PMID: 11831892	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM28701	EC50	52080 nM	Low	DOI: 10.7270/Q2TM7GQ4 PMID: 38460271	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM28701	EC50	>78000 nM	Low	DOI: 10.1021/jm0205144 PMID: 12904063	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM28701	EC50	50000 nM	Low	DOI: 10.1021/jm030631e PMID: 15293980	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM28701	EC50	30000 nM	Low	DOI: 10.1016/j.bmc.2007.10.007 PMID: 17964792	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM28701	EC50	50000 nM	Low	DOI: 10.1021/jm9903601 PMID: 10508427	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM28701	EC50	50000 nM	Low	DOI: 10.1021/jm990554g PMID: 10691680	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM28701	EC50	>78000 nM	Low	DOI: 10.1016/s0960-894x(01)00672-2 PMID: 11738577	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM28701	EC50	42500 nM	Low	DOI: 10.1016/j.bmc.2010.12.023 PMID: 21215640	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM28701	EC50	50000 nM	Low	DOI: 10.1021/jm900823s PMID: 19817384	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM28701	EC50	34300 nM	Low	DOI: 10.7270/Q25X2FHB PMID: 38522113	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM28701	EC50	3000 nM	Low	DOI: 10.1016/j.bmc.2007.10.007 PMID: 17964792	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM28701	EC50	13200 nM	Low	DOI: 10.7270/Q25X2FHB PMID: 38522113	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM28701	EC50	70360 nM	Low	DOI: 10.1016/j.bmc.2012.11.040 PMID: 23265844	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM28701	EC50	57200 nM	Low	DOI: 10.1016/j.bmc.2010.12.023 PMID: 21215640	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM28701	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:BDBM28701	EC50	>137000 nM	Low	DOI: 10.1021/jm0205144 PMID: 12904063	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM28701	EC50	60000 nM	Low	DOI: 10.1021/jm9903601 PMID: 10508427	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM28701	EC50	83280 nM	Low	DOI: 10.7270/Q2TM7GQ4 PMID: 38460271	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM28701	EC50	60000 nM	Low	DOI: 10.1021/jm030631e PMID: 15293980	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM28701	EC50	60000 nM	Low	DOI: 10.1021/jm990554g PMID: 10691680	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM28701	EC50	>137000 nM	Low	DOI: 10.1016/s0960-894x(01)00672-2 PMID: 11738577	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM28701	EC50	73500 nM	Low	DOI: 10.1021/jm010964g PMID: 11831892	1