E3Docker 2.0

CB5UF7Pnn7

E3L053921

Internal ID: BDB053921

Activity data available Local docking-ready structure

Structure

/e3_file/ligand_db/generated/BDB053921/BDB053921.sdf

Basic Properties

Compound ID

E3L053921

Internal ID

BDB053921

Molecular formula

C23H22ClN3O3S

Molecular weight

455.967000

Exact mass

455.107040

XLogP

4.8689

TPSA

82.5300

HBA / HBD

5 / 2

Rotatable bonds

Heavy atoms / rings

31 / 4

Activity summary

EC50 unknown 5.00000000 nM
6 activity record(s) imported

InChIKey

UEIFAMIUBPSKHA-SFHVURJKSA-N

SMILES

Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)N[C@H]1CCCN(c2cccc(C(=O)O)c2)C1

Aliases

BDBM50360740 (preferred) CB5UF7Pnn7 (source_name) BDBM50360740 (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:BDBM50360740	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50360740	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50360740	Open	-	10.1016/j.bmcl.2011.11.002; 10.1016/j.bmcl.2014.11.052 PMID: 22133631; 25491112
PubChem	CID11619439	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)N[C@H]1CCCN(c2cccc(C(=O)O)c2)C1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB053921/BDB053921.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB053921/BDB053921.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB053921/BDB053921.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB053921/BDB053921.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB053921/BDB053921.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50360740	EC50	5 nM	Very high	DOI: 10.1016/j.bmcl.2014.11.052 PMID: 25491112	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50360740	EC50	5 nM	Very high	DOI: 10.1016/j.bmcl.2011.11.002 PMID: 22133631	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50360740	EC50	8 nM	Very high	DOI: 10.1016/j.bmcl.2011.11.002 PMID: 22133631	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50360740	EC50	>10000 nM	Low	DOI: 10.1016/j.bmcl.2011.11.002 PMID: 22133631	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50360740	EC50	9600 nM	Low	DOI: 10.1016/j.bmcl.2011.11.002 PMID: 22133631	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50360740	EC50	6600 nM	Low	DOI: 10.1016/j.bmcl.2014.11.052 PMID: 25491112	1