E3Docker 2.0

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Clofibric Acid

E3L001206

Internal ID: BDB001206

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB001206/BDB001206.sdf

Basic Properties

Compound ID

E3L001206

Internal ID

BDB001206

Molecular formula

C10H11ClO3

Molecular weight

214.648000

Exact mass

214.039672

XLogP

2.5820

TPSA

46.5300

HBA / HBD

2 / 1

Rotatable bonds

Heavy atoms / rings

14 / 1

Activity summary

EC50 unknown 39600.00000000 nM
11 activity record(s) imported

InChIKey

TXCGAZHTZHNUAI-UHFFFAOYSA-N

SMILES

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

Aliases

BDBM28699 (preferred) Clofibric Acid (source_name) BDBM28699 (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:BDBM28699	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM28699	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM28699	Open	-	10.1021/jm9903601; 10.1021/jm0502844; 10.1021/jm058056x; 10.1021/jm900878u; 10.1016/j.bmcl.2011.06.028; 10.1021/jm900823s; 10.1016/j.ejmech.2012.10.019; 10.1016/j.bmcl.2012.09.111; 10.1021/acsmedchemlett.8b00574 PMID: 10508427; 16107150; 17243659; 19791744; 21742490; 19817384; 23137448; 23102891; 30996794
PubChem	CID2797	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC(C)(Oc1ccc(Cl)cc1)C(=O)O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB001206/BDB001206.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB001206/BDB001206.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB001206/BDB001206.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB001206/BDB001206.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB001206/BDB001206.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM28699	EC50	39600 nM	Low	DOI: 10.1021/jm0502844 PMID: 16107150	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM28699	EC50	55000 nM	Low	DOI: 10.1021/jm058056x PMID: 17243659	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM28699	EC50	55000 nM	Low	DOI: 10.1016/j.ejmech.2012.10.019 PMID: 23137448	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM28699	EC50	55000 nM	Low	DOI: 10.1016/j.bmcl.2012.09.111 PMID: 23102891	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM28699	EC50	55000 nM	Low	DOI: 10.1021/jm900878u PMID: 19791744	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM28699	EC50	50000 nM	Low	DOI: 10.1021/acsmedchemlett.8b00574 PMID: 30996794	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM28699	EC50	55000 nM	Low	DOI: 10.1021/jm9903601 PMID: 10508427	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM28699	EC50	55000 nM	Low	DOI: 10.1016/j.bmcl.2011.06.028 PMID: 21742490	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM28699	EC50	50000 nM	Low	DOI: 10.1021/jm900823s PMID: 19817384	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM28699	EC50	309000 nM	Low	DOI: 10.1021/jm0502844 PMID: 16107150	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM28699	EC50	>300000 nM	Low	DOI: 10.1021/jm9903601 PMID: 10508427	1