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BDBM50106301

E3L045878

Internal ID: BDB045878

Activity data available Local docking-ready structure

Dock with P37231

Structure

/e3_file/ligand_db/generated/BDB045878/BDB045878.sdf

Basic Properties

Compound ID

E3L045878

Internal ID

BDB045878

Molecular formula

C22H12ClF3N2O3

Molecular weight

444.796000

Exact mass

444.048855

XLogP

5.7622

TPSA

72.1900

HBA / HBD

3 / 1

Rotatable bonds

Heavy atoms / rings

31 / 4

Activity summary

EC50 unknown 130.00000000 nM
14 activity record(s) imported

InChIKey

DANLZOIRUUHIIX-UHFFFAOYSA-N

SMILES

O=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3ccccc23)cc1

Aliases

BDBM50106301 (preferred) 4-{1-[2-Chloro-6-(Trifluoromethyl)benzoyl]-1h-Indazol-3-Yl}benzoic Acid (source_name) BDBM50106301 (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:BDBM50106301	medium ; target=Peroxisome proliferator-activated receptor gamma

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50106301	Open	-	10.7270/Q2GB282C; 10.1016/j.bmcl.2015.05.055; 10.1021/acs.jmedchem.9b01372; 10.7270/Q2736VXJ; 10.7270/Q2W66QS1; 10.7270/Q2862N4K PMID: 35714534; 26048793; 31821760; 34776280; 34008974; 37336069
PubChem	CID68159303	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	O=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3ccccc23)cc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045878/BDB045878.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045878/BDB045878.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045878/BDB045878.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB045878/BDB045878.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB045878/BDB045878.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50106301	IC50	130 nM	Moderate	DOI: 10.1016/j.bmcl.2015.05.055 PMID: 26048793	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50106301	IC50	7200 nM	Low	DOI: 10.1021/acs.jmedchem.9b01372 PMID: 31821760	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50106301	IC50	6300 nM	Low	DOI: 10.7270/Q2W66QS1 PMID: 34008974	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50106301	IC50	130 nM	Moderate	DOI: 10.7270/Q2736VXJ PMID: 34776280	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50106301	EC50	130 nM	Moderate	DOI: 10.7270/Q2862N4K PMID: 37336069	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50106301	EC50	9100 nM	Low	DOI: 10.7270/Q2GB282C PMID: 35714534	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50106301	EC50	170 nM	Moderate	DOI: 10.7270/Q2GB282C PMID: 35714534	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50106301	EC50	230 nM	Moderate	DOI: 10.7270/Q2GB282C PMID: 35714534	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50106301	EC50	1300 nM	Low	DOI: 10.7270/Q2GB282C PMID: 35714534	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50106301	EC50	340 nM	Moderate	DOI: 10.7270/Q2W66QS1 PMID: 34008974	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50106301	Kd	250 nM	Moderate	DOI: 10.7270/Q2GB282C PMID: 35714534	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50106301	Ki	210 nM	Moderate	DOI: 10.7270/Q2GB282C PMID: 35714534	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50106301	Ki	230 nM	Moderate	DOI: 10.7270/Q2GB282C PMID: 35714534	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50106301	Ki	160 nM	Moderate	DOI: 10.7270/Q2GB282C PMID: 35714534	1