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

E3L049816
Internal ID: BDB049816
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB049816/BDB049816.sdf
Basic Properties
Compound ID
E3L049816
Internal ID
BDB049816
Molecular formula
C13H15N5O2
Molecular weight
273.296000
Exact mass
273.122575
XLogP
-0.2465
TPSA
112.9000
HBA / HBD
4 / 4
Rotatable bonds
3
Heavy atoms / rings
20 / 3
Activity summary
IC50 unknown 343.00000000 nM
1 activity record(s) imported
InChIKey
TXAVLMBAUXLJBA-UHFFFAOYSA-N
SMILES
NC(=O)c1cccc2[nH]c(C(=O)NC3CCNC3)nc12
Aliases
BDBM50248756 (preferred) 2-N-pyrrolidin-3-yl-1H-benzimidazole-2,4-dicarboxamide (source_name) BDBM50248756 (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:BDBM50248756 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50248756 Open - 10.1016/j.ejmech.2017.03.013 PMID: 28340412
PubChem CID137649108 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)NC3CCNC3)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049816/BDB049816.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049816/BDB049816.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049816/BDB049816.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049816/BDB049816.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049816/BDB049816.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50248756 IC50 343 nM Moderate DOI: 10.1016/j.ejmech.2017.03.013
PMID: 28340412 		1