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1H-Benzimidazole-4-carboxamide

E3L000923
Internal ID: BDB000923
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB000923/BDB000923.sdf
Basic Properties
Compound ID
E3L000923
Internal ID
BDB000923
Molecular formula
C8H7N3O
Molecular weight
161.164000
Exact mass
161.058912
XLogP
0.6618
TPSA
71.7700
HBA / HBD
2 / 2
Rotatable bonds
1
Heavy atoms / rings
12 / 2
Activity summary
Ki unknown 95.00000000 nM
4 activity record(s) imported
InChIKey
JJDMKDXGNVJWCD-UHFFFAOYSA-N
SMILES
NC(=O)c1cccc2nc[nH]c12
Aliases
BDBM27088 (preferred) 1H-Benzimidazole-4-carboxamide (source_name) BDBM27088 (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:BDBM27088 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM27088 Open - 10.1016/j.bmc.2008.05.044; 10.1021/jm000950v; 10.1016/j.bmcl.2008.06.023; 10.1021/jm100012m PMID: 18541433; 11063605; 18586490; 20364863
PubChem CID10130109 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cccc2nc[nH]c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000923/BDB000923.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000923/BDB000923.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000923/BDB000923.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000923/BDB000923.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000923/BDB000923.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27088 IC50 240 nM Moderate DOI: 10.1021/jm100012m
PMID: 20364863 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27088 Ki 240 nM Moderate DOI: 10.1016/j.bmcl.2008.06.023
PMID: 18586490 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27088 Ki 240 nM Moderate DOI: 10.1016/j.bmc.2008.05.044
PMID: 18541433 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27088 Ki 95 nM High DOI: 10.1021/jm000950v
PMID: 11063605 		1