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BDBM50251583

E3L049917
Internal ID: BDB049917
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB049917/BDB049917.sdf
Basic Properties
Compound ID
E3L049917
Internal ID
BDB049917
Molecular formula
C11H12N4O
Molecular weight
216.244000
Exact mass
216.101111
XLogP
0.6096
TPSA
97.7900
HBA / HBD
3 / 3
Rotatable bonds
2
Heavy atoms / rings
16 / 3
Activity summary
Ki unknown 25.00000000 nM
1 activity record(s) imported
InChIKey
CTAXYWYGXVJMON-UHFFFAOYSA-N
SMILES
NC(=O)c1cccc2nc(C3(N)CC3)[nH]c12
Aliases
BDBM50251583 (preferred) 2-(1-aminocyclopropyl)-1H-benzo[d]imidazole-4-carboxamide (source_name) BDBM50251583 (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:BDBM50251583 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50251583 Open - 10.1016/j.bmcl.2008.06.023 PMID: 18586490
PubChem CID11959914 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cccc2nc(C3(N)CC3)[nH]c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049917/BDB049917.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049917/BDB049917.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049917/BDB049917.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049917/BDB049917.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049917/BDB049917.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50251583 Ki 25 nM High DOI: 10.1016/j.bmcl.2008.06.023
PMID: 18586490 		1