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BDBM28706

E3L001213

Internal ID: BDB001213

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB001213/BDB001213.sdf

Basic Properties

Compound ID

E3L001213

Internal ID

BDB001213

Molecular formula

C23H21F3N2O4S

Molecular weight

478.492000

Exact mass

478.117413

XLogP

5.3093

TPSA

88.5200

HBA / HBD

5 / 2

Rotatable bonds

Heavy atoms / rings

33 / 3

Activity summary

EC50 unknown 4.00000000 nM
10 activity record(s) imported

InChIKey

ILUPZUOBHCUBKB-UHFFFAOYSA-N

SMILES

Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)NCc1ccc(OC(C)(C)C(=O)O)cc1

Aliases

BDBM28706 (preferred) 2-Methyl-2-(4-(((4-methyl-2-(4-trifluoromethylphenyl)-thiazol-5-ylcarbonyl)amino)methyl)phenoxy)propionic acid (source_name) BDBM28706 (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:BDBM28706	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM28706	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM28706	Open	-	10.1021/jm058056x; 10.1016/j.bmcl.2010.11.030; 10.1016/j.bmc.2011.03.053; 10.1021/acs.jmedchem.9b01189; 10.1021/jm101360s; 10.1016/j.bmcl.2018.03.010 PMID: 17243659; 21112784; 21515063; 32096640; 22260081; 29628329
PubChem	CID9956726	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)NCc1ccc(OC(C)(C)C(=O)O)cc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB001213/BDB001213.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB001213/BDB001213.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB001213/BDB001213.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB001213/BDB001213.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB001213/BDB001213.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM28706	EC50	4 nM	Very high	DOI: 10.1021/jm101360s PMID: 22260081	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM28706	EC50	10 nM	Very high	DOI: 10.1016/j.bmc.2011.03.053 PMID: 21515063	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM28706	EC50	15 nM	High	DOI: 10.1021/acs.jmedchem.9b01189 PMID: 32096640	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM28706	EC50	12 nM	High	DOI: 10.1016/j.bmcl.2018.03.010 PMID: 29628329	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM28706	EC50	10 nM	Very high	DOI: 10.1016/j.bmcl.2010.11.030 PMID: 21112784	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM28706	EC50	4 nM	Very high	DOI: 10.1021/jm058056x PMID: 17243659	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM28706	Kd	170 nM	Moderate	DOI: 10.1021/acs.jmedchem.9b01189 PMID: 32096640	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM28706	EC50	>10000 nM	Low	DOI: 10.1021/jm058056x PMID: 17243659	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM28706	EC50	>10000 nM	Low	DOI: 10.1016/j.bmcl.2010.11.030 PMID: 21112784	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM28706	EC50	>10000 nM	Low	DOI: 10.1016/j.bmc.2011.03.053 PMID: 21515063	1