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BDBM50450131

E3L056738

Internal ID: BDB056738

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB056738/BDB056738.sdf

Basic Properties

Compound ID

E3L056738

Internal ID

BDB056738

Molecular formula

C23H21N3O4

Molecular weight

403.438000

Exact mass

403.153206

XLogP

4.6546

TPSA

86.4700

HBA / HBD

5 / 1

Rotatable bonds

Heavy atoms / rings

30 / 4

Activity summary

EC50 unknown 41.00000000 nM
5 activity record(s) imported

InChIKey

GEGLFSVXCSGSOB-UHFFFAOYSA-N

SMILES

Cc1cnc(Oc2ccc3nc(COc4cccc(C(=O)O)c4)n(C)c3c2)c(C)c1

Aliases

BDBM50450131 (preferred) 3-((6-((3,5-Dimethylpyridin-2-yl)oxy)-1-methyl-1H-benzo[d]imidazol-2-yl)methoxy)benzoic acid (source_name) BDBM50450131 (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:BDBM50450131	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50450131	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50450131	Open	-	10.1021/acsmedchemlett.8b00645; 10.1016/j.bmc.2018.09.005; 10.1016/j.bmc.2018.09.006 PMID: 30891140; 30220602; 30241907
PubChem	CID46908905	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	Cc1cnc(Oc2ccc3nc(COc4cccc(C(=O)O)c4)n(C)c3c2)c(C)c1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB056738/BDB056738.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB056738/BDB056738.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB056738/BDB056738.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB056738/BDB056738.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB056738/BDB056738.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50450131	EC50	>10000 nM	Low	DOI: 10.1021/acsmedchemlett.8b00645 PMID: 30891140	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50450131	EC50	>10000 nM	Low	DOI: 10.1016/j.bmc.2018.09.005 PMID: 30220602	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50450131	EC50	41 nM	High	DOI: 10.1021/acsmedchemlett.8b00645 PMID: 30891140	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50450131	EC50	41 nM	High	DOI: 10.1016/j.bmc.2018.09.006 PMID: 30241907	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50450131	EC50	41 nM	High	DOI: 10.1016/j.bmc.2018.09.005 PMID: 30220602	1