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2-N-piperidin-3-yl-1H-benzimidazole-2,4-dicarboxamide

E3L049820
Internal ID: BDB049820
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB049820/BDB049820.sdf
Basic Properties
Compound ID
E3L049820
Internal ID
BDB049820
Molecular formula
C14H17N5O2
Molecular weight
287.323000
Exact mass
287.138225
XLogP
0.1436
TPSA
112.9000
HBA / HBD
4 / 4
Rotatable bonds
3
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 199.00000000 nM
1 activity record(s) imported
InChIKey
QOBPTBTUMOVTPG-UHFFFAOYSA-N
SMILES
NC(=O)c1cccc2[nH]c(C(=O)NC3CCCNC3)nc12
Aliases
BDBM50248760 (preferred) 2-N-piperidin-3-yl-1H-benzimidazole-2,4-dicarboxamide (source_name) BDBM50248760 (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:BDBM50248760 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50248760 Open - 10.1016/j.ejmech.2017.03.013 PMID: 28340412
PubChem CID137638789 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cccc2[nH]c(C(=O)NC3CCCNC3)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049820/BDB049820.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049820/BDB049820.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049820/BDB049820.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049820/BDB049820.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049820/BDB049820.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50248760 IC50 199 nM Moderate DOI: 10.1016/j.ejmech.2017.03.013
PMID: 28340412 		1