E3Docker 2.0

Anthranilic acid deriv., 21

E3L001190

Internal ID: BDB001190

Activity data available Local docking-ready structure

Structure

/e3_file/ligand_db/generated/BDB001190/BDB001190.sdf

Basic Properties

Compound ID

E3L001190

Internal ID

BDB001190

Molecular formula

C23H17BrN2O5S

Molecular weight

513.369000

Exact mass

512.004155

XLogP

4.8997

TPSA

105.4700

HBA / HBD

4 / 2

Rotatable bonds

Heavy atoms / rings

32 / 4

Activity summary

IC50 unknown 1259.00000000 nM
6 activity record(s) imported

InChIKey

IJPGVCVMSQNPSN-UHFFFAOYSA-N

SMILES

Cc1ccc(NC(=O)c2cccc(S(=O)(=O)n3ccc4c(Br)cccc43)c2)c(C(=O)O)c1

Aliases

BDBM28683 (preferred) Anthranilic acid deriv., 21 (source_name) BDBM28683 (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:BDBM28683	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM28683	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM28683	Open	-	10.1016/j.bmcl.2008.08.011; 10.1016/j.bmc.2012.04.005 PMID: 18722772; 22564380
PubChem	CID25263375	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	Cc1ccc(NC(=O)c2cccc(S(=O)(=O)n3ccc4c(Br)cccc43)c2)c(C(=O)O)c1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB001190/BDB001190.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB001190/BDB001190.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB001190/BDB001190.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB001190/BDB001190.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB001190/BDB001190.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM28683	IC50	1259 nM	Low	DOI: 10.1016/j.bmcl.2008.08.011 PMID: 18722772	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM28683	IC50	1259 nM	Low	DOI: 10.1016/j.bmc.2012.04.005 PMID: 22564380	2 source records
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM28683	IC50	1259 nM	Low	DOI: 10.1016/j.bmc.2012.04.005 PMID: 22564380	2 source records
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM28683	IC50	1259 nM	Low	DOI: 10.1016/j.bmcl.2008.08.011 PMID: 18722772	1