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BDBM50075315

E3L045362

Internal ID: BDB045362

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB045362/BDB045362.sdf

Basic Properties

Compound ID

E3L045362

Internal ID

BDB045362

Molecular formula

C20H17F3N2O4S

Molecular weight

438.427000

Exact mass

438.086113

XLogP

3.6902

TPSA

91.4200

HBA / HBD

5 / 3

Rotatable bonds

Heavy atoms / rings

30 / 3

Activity summary

EC50 unknown 83.00000000 nM
23 activity record(s) imported

InChIKey

SUYNESVDWLCJSR-UHFFFAOYSA-N

SMILES

COc1ccc(Cc2sc(=O)[nH]c2O)cc1C(=O)NCc1ccc(C(F)(F)F)cc1

Aliases

BDBM50075315 (preferred) 5-(2,4-Dioxo-thiazolidin-5-ylmethyl)-2-methoxy-N-(4-trifluoromethyl-benzyl)-benzamide(KRP297) (source_name) BDBM50075315 (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:BDBM50075315	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50075315	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50075315	Open	-	10.1021/jm030631e; 10.1021/jm0155188; 10.1016/s0960-894x(99)00039-6; 10.1021/jm058225d; 10.1021/jm990554g; 10.1016/s0960-894x(01)00672-2; 10.1021/jm021027r; 10.1021/jm0205144; 10.1016/j.bmc.2011.03.053; 10.1007/s00044-010-9428-9 PMID: 15293980; 11405642; 10098657; 16220969; 10691680; 11738577; 12672231; 12904063; 21515063
PubChem	CID54325967	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	COc1ccc(Cc2sc(=O)[nH]c2O)cc1C(=O)NCc1ccc(C(F)(F)F)cc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045362/BDB045362.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045362/BDB045362.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045362/BDB045362.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB045362/BDB045362.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB045362/BDB045362.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50075315	IC50	914 nM	Moderate	DOI: 10.1021/jm0155188 PMID: 11405642	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50075315	EC50	1000 nM	Moderate	DOI: 10.1021/jm0205144 PMID: 12904063	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50075315	EC50	400 nM	Moderate	DOI: 10.1016/j.bmc.2011.03.053 PMID: 21515063	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50075315	EC50	1000 nM	Moderate	DOI: 10.1016/s0960-894x(01)00672-2 PMID: 11738577	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50075315	EC50	1000 nM	Moderate	DOI: 10.1021/jm021027r PMID: 12672231	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50075315	EC50	922 nM	Moderate	DOI: 10.1021/jm0155188 PMID: 11405642	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50075315	EC50	1000 nM	Moderate	DOI: 10.1021/jm030631e PMID: 15293980	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50075315	EC50	850 nM	Moderate	DOI: 10.1021/jm990554g PMID: 10691680	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50075315	Kd	230 nM	Moderate	DOI: 10.1021/jm058225d PMID: 16220969	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50075315	Kd	228 nM	Moderate	DOI: 10.1016/s0960-894x(99)00039-6 PMID: 10098657	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50075315	Ki	230 nM	Moderate	DOI: 10.1021/jm030631e PMID: 15293980	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50075315	IC50	463 nM	Moderate	DOI: 10.1021/jm0155188 PMID: 11405642	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50075315	EC50	800 nM	Moderate	DOI: 10.1021/jm0205144 PMID: 12904063	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50075315	EC50	800 nM	Moderate	DOI: 10.1021/jm030631e PMID: 15293980	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50075315	EC50	1090 nM	Low	DOI: 10.1021/jm0155188 PMID: 11405642	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50075315	EC50	800 nM	Moderate	DOI: 10.1016/s0960-894x(01)00672-2 PMID: 11738577	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50075315	EC50	900 nM	Moderate	DOI: 10.1016/j.bmc.2011.03.053 PMID: 21515063	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50075315	EC50	800 nM	Moderate	DOI: 10.1021/jm021027r PMID: 12672231	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50075315	EC50	850 nM	Moderate	DOI: 10.1007/s00044-010-9428-9	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50075315	EC50	83 nM	High	DOI: 10.1021/jm990554g PMID: 10691680	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50075315	Kd	330 nM	Moderate	DOI: 10.1021/jm058225d PMID: 16220969	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50075315	Kd	326 nM	Moderate	DOI: 10.1016/s0960-894x(99)00039-6 PMID: 10098657	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50075315	Ki	330 nM	Moderate	DOI: 10.1021/jm030631e PMID: 15293980	1