E3Docker 2.0

BDBM50559764

E3L060582

Internal ID: BDB060582

Activity data available Local docking-ready structure

Dock with P29372

Structure

/e3_file/ligand_db/generated/BDB060582/BDB060582.sdf

Basic Properties

Compound ID

E3L060582

Internal ID

BDB060582

Molecular formula

C9H15N3O2

Molecular weight

197.238000

Exact mass

197.116427

XLogP

-0.8053

TPSA

72.3800

HBA / HBD

4 / 3

Rotatable bonds

Heavy atoms / rings

14 / 2

Activity summary

IC50 unknown 157000.00000000 nM
1 activity record(s) imported

InChIKey

ZOIAXNQLHHCVAF-APPZFPTMSA-N

SMILES

OC[C@H]1CN(Cc2c[nH]cn2)C[C@@H]1O

Aliases

BDBM50559764 (preferred) (3R,4R)-4-(hydroxymethyl)-1-(1H-imidazol-5-ylmethyl)pyrrolidin-3-ol (source_name) BDBM50559764 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
P29372	MPG;AAG;ANPG;MID1 DNA-3-methyladenine glycosylase	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50559764	medium ; target=DNA-3-methyladenine glycosylase

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50559764	Open	-	10.1016/j.bmc.2020.115507 PMID: 32327352
PubChem	CID162652841	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	OC[C@H]1CN(Cc2c[nH]cn2)C[C@@H]1O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB060582/BDB060582.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB060582/BDB060582.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB060582/BDB060582.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB060582/BDB060582.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB060582/BDB060582.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
DNA-3-methyladenine glycosylase P29372 E3 ligase component	BindingDB:BDBM50559764	IC50	157000 nM	Low	DOI: 10.1016/j.bmc.2020.115507 PMID: 32327352	1