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BDBM50360748

E3L053929

Internal ID: BDB053929

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB053929/BDB053929.sdf

Basic Properties

Compound ID

E3L053929

Internal ID

BDB053929

Molecular formula

C24H25N3O3S

Molecular weight

435.549000

Exact mass

435.161663

XLogP

4.5239

TPSA

82.5300

HBA / HBD

5 / 2

Rotatable bonds

Heavy atoms / rings

31 / 4

Activity summary

EC50 unknown 6.00000000 nM
4 activity record(s) imported

InChIKey

IJPAKYRAIQFUJK-IBGZPJMESA-N

SMILES

Cc1ccc(-c2nc(C)c(C(=O)N[C@H]3CCCN(c4cccc(C(=O)O)c4)C3)s2)cc1

Aliases

BDBM50360748 (preferred) 3-[(3S)-3-[[4-methyl-2-(4-methylphenyl)-1,3-thiazole-5-carbonyl]amino]piperidin-1-yl]benzoic acid (source_name) BDBM50360748 (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:BDBM50360748	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50360748	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50360748	Open	-	10.1016/j.bmcl.2014.11.052; 10.1016/j.bmcl.2011.11.002 PMID: 25491112; 22133631
PubChem	CID57396101	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	Cc1ccc(-c2nc(C)c(C(=O)N[C@H]3CCCN(c4cccc(C(=O)O)c4)C3)s2)cc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB053929/BDB053929.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB053929/BDB053929.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB053929/BDB053929.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB053929/BDB053929.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB053929/BDB053929.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50360748	EC50	6 nM	Very high	DOI: 10.1016/j.bmcl.2014.11.052 PMID: 25491112	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50360748	EC50	6 nM	Very high	DOI: 10.1016/j.bmcl.2011.11.002 PMID: 22133631	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50360748	EC50	>11000 nM	Low	DOI: 10.1016/j.bmcl.2011.11.002 PMID: 22133631	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50360748	EC50	3100 nM	Low	DOI: 10.1016/j.bmcl.2014.11.052 PMID: 25491112	1