E3Docker 2.0

4,6-Dimethylpyridin-3-amine

E3L061235

Internal ID: BDB061235

Activity data available Local docking-ready structure

Dock with Q96T88

Structure

/e3_file/ligand_db/generated/BDB061235/BDB061235.sdf

Basic Properties

Compound ID

E3L061235

Internal ID

BDB061235

Molecular formula

C7H10N2

Molecular weight

122.171000

Exact mass

122.084398

XLogP

1.2806

TPSA

38.9100

HBA / HBD

2 / 1

Rotatable bonds

Heavy atoms / rings

9 / 1

Activity summary

Kd unknown 19300.00000000 nM
5 activity record(s) imported

InChIKey

SHSQTJRJQHPJRQ-UHFFFAOYSA-N

SMILES

Cc1cc(C)c(N)cn1

Aliases

BDBM50578341 (preferred) 4,6-Dimethylpyridin-3-amine (source_name) BDBM50578341 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
Q96T88	UHRF1;ICBP90;NP95;RNF106 E3 ubiquitin-protein ligase UHRF1	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50578341	medium ; target=E3 ubiquitin-protein ligase UHRF1

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50578341	Open	-	10.1016/j.bmc.2021.116500 PMID: 34801826
PubChem	CID7060669	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	Cc1cc(C)c(N)cn1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB061235/BDB061235.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB061235/BDB061235.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB061235/BDB061235.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB061235/BDB061235.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB061235/BDB061235.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase UHRF1 Q96T88 E3 ligase component	BindingDB:BDBM50578341	Kd	20700 nM	Low	DOI: 10.1016/j.bmc.2021.116500 PMID: 34801826	1
E3 ubiquitin-protein ligase UHRF1 Q96T88 E3 ligase component	BindingDB:BDBM50578341	Kd	>183000 nM	Low	DOI: 10.1016/j.bmc.2021.116500 PMID: 34801826	1
E3 ubiquitin-protein ligase UHRF1 Q96T88 E3 ligase component	BindingDB:BDBM50578341	Kd	>111000 nM	Low	DOI: 10.1016/j.bmc.2021.116500 PMID: 34801826	1
E3 ubiquitin-protein ligase UHRF1 Q96T88 E3 ligase component	BindingDB:BDBM50578341	Kd	32000 nM	Low	DOI: 10.1016/j.bmc.2021.116500 PMID: 34801826	1
E3 ubiquitin-protein ligase UHRF1 Q96T88 E3 ligase component	BindingDB:BDBM50578341	Kd	19300 nM	Low	DOI: 10.1016/j.bmc.2021.116500 PMID: 34801826	1