E3Docker 2.0

BDBM50568696

E3L060772

Internal ID: BDB060772

Activity data available Local docking-ready structure

Dock with P51948

Structure

/e3_file/ligand_db/generated/BDB060772/BDB060772.sdf

Basic Properties

Compound ID

E3L060772

Internal ID

BDB060772

Molecular formula

C25H26N6O

Molecular weight

426.524000

Exact mass

426.216809

XLogP

4.0474

TPSA

66.2900

HBA / HBD

5 / 1

Rotatable bonds

Heavy atoms / rings

32 / 5

Activity summary

Ki > 5000.00000000 nM
1 activity record(s) imported

InChIKey

YOKHLVWWBFXTHA-UHFFFAOYSA-N

SMILES

CC(=O)N1CCN(c2ccc(Nc3nccc(-c4cn(C)c5ccccc45)n3)cc2)CC1

Aliases

BDBM50568696 (preferred) 1-[4-[4-[[4-(1-Methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone (source_name) BDBM50568696 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
P51948	MNAT1;CAP35;MAT1;RNF66 CDK-activating kinase assembly factor MAT1	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50568696	medium ; target=Cyclin-H

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50568696	Open	-	10.1016/j.ejmech.2021.113215 PMID: 33516985
PubChem	CID11510156	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC(=O)N1CCN(c2ccc(Nc3nccc(-c4cn(C)c5ccccc45)n3)cc2)CC1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB060772/BDB060772.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB060772/BDB060772.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB060772/BDB060772.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB060772/BDB060772.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB060772/BDB060772.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Cyclin-H P51948 E3 ligase component	BindingDB:BDBM50568696	Ki	>5000 nM	Low	DOI: 10.1016/j.ejmech.2021.113215 PMID: 33516985	1