< Back to small molecule database

BDBM50248754

E3L049814
Internal ID: BDB049814
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB049814/BDB049814.sdf
Basic Properties
Compound ID
E3L049814
Internal ID
BDB049814
Molecular formula
C13H13N5O3
Molecular weight
287.279000
Exact mass
287.101839
XLogP
-0.7662
TPSA
121.1800
HBA / HBD
4 / 3
Rotatable bonds
2
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 29.00000000 nM
1 activity record(s) imported
InChIKey
CIRVJJHCDNAWNT-UHFFFAOYSA-N
SMILES
NC(=O)c1cccc2[nH]c(C(=O)N3CCNC(=O)C3)nc12
Aliases
BDBM50248754 (preferred) 2-(3-oxopiperazine-1-carbonyl)-1H-benzimidazole-4-carboxamide (source_name) BDBM50248754 (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:BDBM50248754 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50248754 Open - 10.1016/j.ejmech.2017.03.013 PMID: 28340412
PubChem CID137642335 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cccc2[nH]c(C(=O)N3CCNC(=O)C3)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049814/BDB049814.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049814/BDB049814.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049814/BDB049814.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049814/BDB049814.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049814/BDB049814.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50248754 IC50 29 nM High DOI: 10.1016/j.ejmech.2017.03.013
PMID: 28340412 		1