< Back to small molecule database

BDBM50248789

E3L049831
Internal ID: BDB049831
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB049831/BDB049831.sdf
Basic Properties
Compound ID
E3L049831
Internal ID
BDB049831
Molecular formula
C14H17N5O2
Molecular weight
287.323000
Exact mass
287.138225
XLogP
0.2251
TPSA
118.1000
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
SAVQIVUHYCZXGH-UHFFFAOYSA-N
SMILES
NC(=O)c1cccc2[nH]c(C(=O)N3CCC(N)CC3)nc12
Aliases
BDBM50248789 (preferred) 2-(4-aminopiperidine-1-carbonyl)-1H-benzimidazole-4-carboxamide (source_name) BDBM50248789 (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:BDBM50248789 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50248789 Open - 10.1016/j.ejmech.2017.03.013 PMID: 28340412
PubChem CID137650613 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)N3CCC(N)CC3)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049831/BDB049831.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049831/BDB049831.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049831/BDB049831.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049831/BDB049831.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049831/BDB049831.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50248789 IC50 29 nM High DOI: 10.1016/j.ejmech.2017.03.013
PMID: 28340412 		1