E3Docker 2.0

BDBM50248752

E3L049812

Internal ID: BDB049812

Activity data available Local docking-ready structure

Dock with P09874

Structure

/e3_file/ligand_db/generated/BDB049812/BDB049812.sdf

Basic Properties

Compound ID

E3L049812

Internal ID

BDB049812

Molecular formula

C15H19N5O2

Molecular weight

301.350000

Exact mass

301.153875

XLogP

0.4858

TPSA

104.1100

HBA / HBD

4 / 3

Rotatable bonds

Heavy atoms / rings

22 / 3

Activity summary

IC50 > 100.00000000 nM
1 activity record(s) imported

InChIKey

DWDPXQPOOOEJJN-SECBINFHSA-N

SMILES

CC[C@@H]1CN(C(=O)c2nc3c(C(N)=O)cccc3[nH]2)CCN1

Aliases

BDBM50248752 (preferred) 2-[(3R)-3-ethylpiperazine-1-carbonyl]-1H-benzimidazole-4-carboxamide (source_name) BDBM50248752 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
P09874	PARP1;ADPRT;PPOL Poly [ADP-ribose] polymerase 1	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50248752	medium ; target=Poly [ADP-ribose] polymerase 1

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50248752	Open	-	10.1016/j.ejmech.2017.03.013 PMID: 28340412
PubChem	CID137636361	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC[C@@H]1CN(C(=O)c2nc3c(C(N)=O)cccc3[nH]2)CCN1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB049812/BDB049812.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB049812/BDB049812.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB049812/BDB049812.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB049812/BDB049812.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB049812/BDB049812.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM50248752	IC50	>100 nM	Uncertain	DOI: 10.1016/j.ejmech.2017.03.013 PMID: 28340412	1