E3Docker 2.0

BDBM28694

E3L001201

Internal ID: BDB001201

Activity data available Local docking-ready structure

Structure

/e3_file/ligand_db/generated/BDB001201/BDB001201.sdf

Basic Properties

Compound ID

E3L001201

Internal ID

BDB001201

Molecular formula

C25H22N2O6S

Molecular weight

478.526000

Exact mass

478.119857

XLogP

4.4542

TPSA

114.7000

HBA / HBD

5 / 2

Rotatable bonds

Heavy atoms / rings

34 / 4

Activity summary

IC50 unknown 3162.00000000 nM
4 activity record(s) imported

InChIKey

LYXBTAXWNCLYLA-UHFFFAOYSA-N

SMILES

COc1ccc2c(ccn2S(=O)(=O)c2cccc(C(=O)Nc3ccc(C)cc3C(=O)O)c2)c1C

Aliases

BDBM28694 (preferred) Benzoic acid, 2-((3-((5-methoxy-4-methyl-1H-indol-1-yl)sulfonyl)benzoyl)amino)-5-methyl- (source_name) BDBM28694 (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:BDBM28694	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM28694	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM28694	Open	-	10.1016/j.bmcl.2008.08.011; 10.1016/j.bmc.2012.04.005 PMID: 18722772; 22564380
PubChem	CID25211876	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	COc1ccc2c(ccn2S(=O)(=O)c2cccc(C(=O)Nc3ccc(C)cc3C(=O)O)c2)c1C	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB001201/BDB001201.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB001201/BDB001201.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB001201/BDB001201.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB001201/BDB001201.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB001201/BDB001201.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM28694	IC50	3162 nM	Low	DOI: 10.1016/j.bmcl.2008.08.011 PMID: 18722772	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM28694	IC50	3162 nM	Low	DOI: 10.1016/j.bmc.2012.04.005 PMID: 22564380	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM28694	IC50	3162 nM	Low	DOI: 10.1016/j.bmcl.2008.08.011 PMID: 18722772	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM28694	IC50	3162 nM	Low	DOI: 10.1016/j.bmc.2012.04.005 PMID: 22564380	1