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2-(4-Aminophenyl)-1H-benzo[d]imidazole-4-carboxamide

E3L045575
Internal ID: BDB045575
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB045575/BDB045575.sdf
Basic Properties
Compound ID
E3L045575
Internal ID
BDB045575
Molecular formula
C14H12N4O
Molecular weight
252.277000
Exact mass
252.101111
XLogP
1.9110
TPSA
97.7900
HBA / HBD
3 / 3
Rotatable bonds
2
Heavy atoms / rings
19 / 3
Activity summary
Ki unknown 11.00000000 nM
2 activity record(s) imported
InChIKey
CORDOWZJZKLEHO-UHFFFAOYSA-N
SMILES
NC(=O)c1cccc2nc(-c3ccc(N)cc3)[nH]c12
Aliases
BDBM50093366 (preferred) 2-(4-Aminophenyl)-1H-benzo[d]imidazole-4-carboxamide (source_name) BDBM50093366 (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:BDBM50093366 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50093366 Open - 10.1021/jm000950v; 10.1016/j.ejmech.2017.07.050 PMID: 11063605; 28763648
PubChem CID10729476 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cccc2nc(-c3ccc(N)cc3)[nH]c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045575/BDB045575.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045575/BDB045575.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045575/BDB045575.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045575/BDB045575.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045575/BDB045575.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50093366 IC50 30 nM High DOI: 10.1016/j.ejmech.2017.07.050
PMID: 28763648 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50093366 Ki 11 nM High DOI: 10.1021/jm000950v
PMID: 11063605 		1