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2-Piperazin-1-Ylcarbonyl-1h-Benzimidazole-4-Carboxamide

E3L049839
Internal ID: BDB049839
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB049839/BDB049839.sdf
Basic Properties
Compound ID
E3L049839
Internal ID
BDB049839
Molecular formula
C13H15N5O2
Molecular weight
273.296000
Exact mass
273.122575
XLogP
-0.2928
TPSA
104.1100
HBA / HBD
4 / 3
Rotatable bonds
2
Heavy atoms / rings
20 / 3
Activity summary
IC50 unknown 42.00000000 nM
1 activity record(s) imported
InChIKey
HTXIMVGBKIQCLG-UHFFFAOYSA-N
SMILES
NC(=O)c1cccc2[nH]c(C(=O)N3CCNCC3)nc12
Aliases
BDBM50248800 (preferred) 2-Piperazin-1-Ylcarbonyl-1h-Benzimidazole-4-Carboxamide (source_name) BDBM50248800 (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:BDBM50248800 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50248800 Open - 10.1016/j.ejmech.2017.03.013 PMID: 28340412
PubChem CID124037118 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)N3CCNCC3)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049839/BDB049839.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049839/BDB049839.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049839/BDB049839.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049839/BDB049839.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049839/BDB049839.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50248800 IC50 42 nM High DOI: 10.1016/j.ejmech.2017.03.013
PMID: 28340412 		1