E3Docker 2.0

BDBM50557787

E3L060549

Internal ID: BDB060549

Activity data available Local docking-ready structure

Dock with P37231

Structure

/e3_file/ligand_db/generated/BDB060549/BDB060549.sdf

Basic Properties

Compound ID

E3L060549

Internal ID

BDB060549

Molecular formula

C25H26N2O3

Molecular weight

402.494000

Exact mass

402.194343

XLogP

5.9477

TPSA

56.5100

HBA / HBD

4 / 1

Rotatable bonds

Heavy atoms / rings

30 / 4

Activity summary

EC50 > 10000.00000000 nM
1 activity record(s) imported

InChIKey

HAUIQQVRNSGIBT-UHFFFAOYSA-N

SMILES

Cn1c(COc2ccccc2)nc2ccc(Oc3ccc(O)c(C(C)(C)C)c3)cc21

Aliases

BDBM50557787 (preferred) 2-Tert-butyl-4-[3-methyl-2-(phenoxymethyl)benzimidazol-5-yl]oxyphenol (source_name) BDBM50557787 (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:BDBM50557787	medium ; target=Peroxisome proliferator-activated receptor gamma

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50557787	Open	-	10.1021/acsmedchemlett.1c00100 PMID: 34055231
PubChem	CID162669352	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	Cn1c(COc2ccccc2)nc2ccc(Oc3ccc(O)c(C(C)(C)C)c3)cc21	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB060549/BDB060549.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB060549/BDB060549.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB060549/BDB060549.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB060549/BDB060549.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB060549/BDB060549.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50557787	EC50	>10000 nM	Low	DOI: 10.1021/acsmedchemlett.1c00100 PMID: 34055231	1