E3Docker 2.0

Anthranilic acid deriv., 33

E3L001202

Internal ID: BDB001202

Activity data available Local docking-ready structure

Structure

/e3_file/ligand_db/generated/BDB001202/BDB001202.sdf

Basic Properties

Compound ID

E3L001202

Internal ID

BDB001202

Molecular formula

C23H17ClN2O6S

Molecular weight

484.917000

Exact mass

484.049585

XLogP

4.4908

TPSA

114.7000

HBA / HBD

5 / 2

Rotatable bonds

Heavy atoms / rings

33 / 4

Activity summary

IC50 unknown 794.00000000 nM
4 activity record(s) imported

InChIKey

HQBVBZCJMBAXAQ-UHFFFAOYSA-N

SMILES

COc1cccc2c1ccn2S(=O)(=O)c1cccc(C(=O)Nc2ccc(Cl)cc2C(=O)O)c1

Aliases

BDBM28695 (preferred) Anthranilic acid deriv., 33 (source_name) BDBM28695 (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:BDBM28695	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM28695	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM28695	Open	-	10.1016/j.bmcl.2008.08.011; 10.1016/j.bmc.2012.04.005 PMID: 18722772; 22564380
PubChem	CID25263386	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	COc1cccc2c1ccn2S(=O)(=O)c1cccc(C(=O)Nc2ccc(Cl)cc2C(=O)O)c1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB001202/BDB001202.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB001202/BDB001202.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB001202/BDB001202.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB001202/BDB001202.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB001202/BDB001202.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM28695	IC50	794 nM	Moderate	DOI: 10.1016/j.bmc.2012.04.005 PMID: 22564380	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM28695	IC50	794 nM	Moderate	DOI: 10.1016/j.bmcl.2008.08.011 PMID: 18722772	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM28695	IC50	1995 nM	Low	DOI: 10.1016/j.bmc.2012.04.005 PMID: 22564380	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM28695	IC50	1995 nM	Low	DOI: 10.1016/j.bmcl.2008.08.011 PMID: 18722772	1