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BDBM50306509

E3L051682

Internal ID: BDB051682

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB051682/BDB051682.sdf

Basic Properties

Compound ID

E3L051682

Internal ID

BDB051682

Molecular formula

C36H36N2O3S

Molecular weight

576.762000

Exact mass

576.244664

XLogP

8.8615

TPSA

71.3300

HBA / HBD

3 / 2

Rotatable bonds

Heavy atoms / rings

42 / 5

Activity summary

EC50 unknown 3.00000000 nM
4 activity record(s) imported

InChIKey

YWRCLPWCJQIOPK-UHFFFAOYSA-N

SMILES

CCCc1c(SC)c2cc(NC(=O)C(CC)c3ccccc3)ccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1

Aliases

BDBM50306509 (preferred) 2-[4-[[3-Methylsulfanyl-5-(2-phenylbutanoylamino)-2-propylindol-1-yl]methyl]phenyl]benzoic acid (source_name) BDBM50306509 (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:BDBM50306509	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50306509	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50306509	Open	-	10.1016/j.bmcl.2009.12.107 PMID: 20079636
PubChem	CID46233071	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCCc1c(SC)c2cc(NC(=O)C(CC)c3ccccc3)ccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB051682/BDB051682.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB051682/BDB051682.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB051682/BDB051682.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB051682/BDB051682.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB051682/BDB051682.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50306509	IC50	>10000 nM	Low	DOI: 10.1016/j.bmcl.2009.12.107 PMID: 20079636	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50306509	EC50	>10000 nM	Low	DOI: 10.1016/j.bmcl.2009.12.107 PMID: 20079636	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50306509	IC50	36 nM	High	DOI: 10.1016/j.bmcl.2009.12.107 PMID: 20079636	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50306509	EC50	3 nM	Very high	DOI: 10.1016/j.bmcl.2009.12.107 PMID: 20079636	1