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BDBM50248750

E3L049810
Internal ID: BDB049810
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB049810/BDB049810.sdf
Basic Properties
Compound ID
E3L049810
Internal ID
BDB049810
Molecular formula
C17H23N5O2
Molecular weight
329.404000
Exact mass
329.185175
XLogP
1.0756
TPSA
95.3200
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 81.00000000 nM
1 activity record(s) imported
InChIKey
AVMCNSJLPQLHIJ-UHFFFAOYSA-N
SMILES
CC(C)CN1CCN(C(=O)c2nc3c(C(N)=O)cccc3[nH]2)CC1
Aliases
BDBM50248750 (preferred) 2-[4-(2-methylpropyl)piperazine-1-carbonyl]-1H-benzimidazole-4-carboxamide (source_name) BDBM50248750 (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:BDBM50248750 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50248750 Open - 10.1016/j.ejmech.2017.03.013 PMID: 28340412
PubChem CID137641523 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)CN1CCN(C(=O)c2nc3c(C(N)=O)cccc3[nH]2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049810/BDB049810.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049810/BDB049810.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049810/BDB049810.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049810/BDB049810.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049810/BDB049810.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50248750 IC50 81 nM High DOI: 10.1016/j.ejmech.2017.03.013
PMID: 28340412 		1