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2-Phenylbenzimidazole-4-carboxamide

E3L000925
Internal ID: BDB000925
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB000925/BDB000925.sdf
Basic Properties
Compound ID
E3L000925
Internal ID
BDB000925
Molecular formula
C14H11N3O
Molecular weight
237.262000
Exact mass
237.090212
XLogP
2.3288
TPSA
71.7700
HBA / HBD
2 / 2
Rotatable bonds
2
Heavy atoms / rings
18 / 3
Activity summary
Ki unknown 15.00000000 nM
5 activity record(s) imported
InChIKey
OBBJGEVEIULNEO-UHFFFAOYSA-N
SMILES
NC(=O)c1cccc2nc(-c3ccccc3)[nH]c12
Aliases
BDBM27091 (preferred) 2-Phenylbenzimidazole-4-carboxamide (source_name) BDBM27091 (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:BDBM27091 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM27091 Open - 10.1016/j.bmc.2008.05.044; 10.1021/jm000950v; 10.1016/j.bmcl.2004.03.017; 10.1021/jm901775y PMID: 18541433; 11063605; 15109627; 20337371
PubChem CID10823781 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cccc2nc(-c3ccccc3)[nH]c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000925/BDB000925.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000925/BDB000925.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000925/BDB000925.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000925/BDB000925.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000925/BDB000925.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27091 EC50 75 nM High DOI: 10.1021/jm901775y
PMID: 20337371 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27091 Ki 15 nM High DOI: 10.1016/j.bmcl.2004.03.017
PMID: 15109627 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27091 Ki 15 nM High DOI: 10.1021/jm000950v
PMID: 11063605 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27091 Ki 17 nM High DOI: 10.1021/jm901775y
PMID: 20337371 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27091 Ki 17 nM High DOI: 10.1016/j.bmc.2008.05.044
PMID: 18541433 		1