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BDBM50276797

E3L050761

Internal ID: BDB050761

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB050761/BDB050761.sdf

Basic Properties

Compound ID

E3L050761

Internal ID

BDB050761

Molecular formula

C25H21ClF4N4O2S

Molecular weight

552.981000

Exact mass

552.100987

XLogP

5.8353

TPSA

58.4400

HBA / HBD

5 / 0

Rotatable bonds

Heavy atoms / rings

37 / 5

Activity summary

EC50 > 10000.00000000 nM
3 activity record(s) imported

InChIKey

BQNYTHNYGPJDQV-FHNILQQJSA-N

SMILES

CN1CC[C@@H](N2C(=O)S/C(=C\c3ccc4c(cnn4Cc4ccc(Cl)cc4C(F)(F)F)c3)C2=O)[C@H](F)C1

Aliases

BDBM50276797 (preferred) (5Z)-5-({1-[4-Chloro-2-(trifluoromethyl)benzyl]-1H-indazol-5-yl}methylidene)-3-[trans-3-fluoro-1-methylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione (source_name) BDBM50276797 (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:BDBM50276797	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50276797	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50276797	Open	-	10.1016/j.ejmech.2017.07.015 PMID: 28735214
PubChem	CID54597874	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CN1CC[C@@H](N2C(=O)S/C(=C\c3ccc4c(cnn4Cc4ccc(Cl)cc4C(F)(F)F)c3)C2=O)[C@H](F)C1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050761/BDB050761.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050761/BDB050761.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050761/BDB050761.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB050761/BDB050761.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB050761/BDB050761.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50276797	IC50	>10000 nM	Low	DOI: 10.1016/j.ejmech.2017.07.015 PMID: 28735214	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50276797	EC50	>10000 nM	Low	DOI: 10.1016/j.ejmech.2017.07.015 PMID: 28735214	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50276797	IC50	>10000 nM	Low	DOI: 10.1016/j.ejmech.2017.07.015 PMID: 28735214	1