E3Docker 2.0

2-(1-aminoethyl)-1H-benzo[d]imidazole-4-carboxamide

E3L049905

Internal ID: BDB049905

Activity data available Local docking-ready structure

Dock with P09874

Structure

/e3_file/ligand_db/generated/BDB049905/BDB049905.sdf

Basic Properties

Compound ID

E3L049905

Internal ID

BDB049905

Molecular formula

C10H12N4O

Molecular weight

204.233000

Exact mass

204.101111

XLogP

0.6815

TPSA

97.7900

HBA / HBD

3 / 3

Rotatable bonds

Heavy atoms / rings

15 / 2

Activity summary

Ki unknown 50.00000000 nM
1 activity record(s) imported

InChIKey

NLZCKFMZIFZCKV-UHFFFAOYSA-N

SMILES

CC(N)c1nc2cccc(C(N)=O)c2[nH]1

Aliases

BDBM50251519 (preferred) 2-(1-aminoethyl)-1H-benzo[d]imidazole-4-carboxamide (source_name) BDBM50251519 (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:BDBM50251519	medium ; target=Poly [ADP-ribose] polymerase 1

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50251519	Open	-	10.1016/j.bmcl.2008.06.023 PMID: 18586490
PubChem	CID11960108	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC(N)c1nc2cccc(C(N)=O)c2[nH]1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB049905/BDB049905.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB049905/BDB049905.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB049905/BDB049905.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB049905/BDB049905.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB049905/BDB049905.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM50251519	Ki	50 nM	High	DOI: 10.1016/j.bmcl.2008.06.023 PMID: 18586490	1