E3Docker 2.0

Anthranilic acid deriv., 35

E3L001204

Internal ID: BDB001204

Activity data available Local docking-ready structure

Structure

/e3_file/ligand_db/generated/BDB001204/BDB001204.sdf

Basic Properties

Compound ID

E3L001204

Internal ID

BDB001204

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 1585.00000000 nM
4 activity record(s) imported

InChIKey

PUJGLMYFIYRHIV-UHFFFAOYSA-N

SMILES

COc1ccc2ccn(S(=O)(=O)c3cccc(C(=O)Nc4ccc(Cl)cc4C(=O)O)c3)c2c1

Aliases

BDBM28697 (preferred) Anthranilic acid deriv., 35 (source_name) BDBM28697 (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:BDBM28697	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM28697	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM28697	Open	-	10.1016/j.bmcl.2008.08.011; 10.1016/j.bmc.2012.04.005 PMID: 18722772; 22564380
PubChem	CID25263388	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	COc1ccc2ccn(S(=O)(=O)c3cccc(C(=O)Nc4ccc(Cl)cc4C(=O)O)c3)c2c1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB001204/BDB001204.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB001204/BDB001204.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB001204/BDB001204.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB001204/BDB001204.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB001204/BDB001204.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM28697	IC50	1585 nM	Low	DOI: 10.1016/j.bmcl.2008.08.011 PMID: 18722772	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM28697	IC50	1585 nM	Low	DOI: 10.1016/j.bmc.2012.04.005 PMID: 22564380	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM28697	IC50	2512 nM	Low	DOI: 10.1016/j.bmc.2012.04.005 PMID: 22564380	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM28697	IC50	2512 nM	Low	DOI: 10.1016/j.bmcl.2008.08.011 PMID: 18722772	1