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2-methyl-1H-benzo[d]imidazole-4-carboxamide

E3L045572
Internal ID: BDB045572
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB045572/BDB045572.sdf
Basic Properties
Compound ID
E3L045572
Internal ID
BDB045572
Molecular formula
C9H9N3O
Molecular weight
175.191000
Exact mass
175.074562
XLogP
0.9702
TPSA
71.7700
HBA / HBD
2 / 2
Rotatable bonds
1
Heavy atoms / rings
13 / 2
Activity summary
Ki unknown 99.00000000 nM
3 activity record(s) imported
InChIKey
JCMGIFLIMIXLTP-UHFFFAOYSA-N
SMILES
Cc1nc2cccc(C(N)=O)c2[nH]1
Aliases
BDBM50093363 (preferred) 2-methyl-1H-benzo[d]imidazole-4-carboxamide (source_name) BDBM50093363 (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:BDBM50093363 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50093363 Open - 10.1021/jm000950v; 10.1016/j.bmcl.2008.06.023; 10.1021/jm010116l PMID: 11063605; 18586490; 11689065
PubChem CID10241296 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc2cccc(C(N)=O)c2[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045572/BDB045572.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045572/BDB045572.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045572/BDB045572.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045572/BDB045572.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045572/BDB045572.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50093363 IC50 1000 nM Moderate DOI: 10.1021/jm010116l
PMID: 11689065 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50093363 Ki 99 nM High DOI: 10.1016/j.bmcl.2008.06.023
PMID: 18586490 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50093363 Ki 99 nM High DOI: 10.1021/jm000950v
PMID: 11063605 		1