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BDBM50248804

E3L049843
Internal ID: BDB049843
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB049843/BDB049843.sdf
Basic Properties
Compound ID
E3L049843
Internal ID
BDB049843
Molecular formula
C19H26N6O2
Molecular weight
370.457000
Exact mass
370.211724
XLogP
0.6080
TPSA
116.1400
HBA / HBD
5 / 4
Rotatable bonds
4
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 793.00000000 nM
1 activity record(s) imported
InChIKey
JWWXOTFGEKOSHE-UHFFFAOYSA-N
SMILES
NC(=O)c1cccc2[nH]c(C(=O)NC3CCCN(C4CCNCC4)C3)nc12
Aliases
BDBM50248804 (preferred) 2-N-(1-piperidin-4-ylpiperidin-3-yl)-1H-benzimidazole-2,4-dicarboxamide (source_name) BDBM50248804 (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:BDBM50248804 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50248804 Open - 10.1016/j.ejmech.2017.03.013 PMID: 28340412
PubChem CID137647016 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)NC3CCCN(C4CCNCC4)C3)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049843/BDB049843.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049843/BDB049843.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049843/BDB049843.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049843/BDB049843.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049843/BDB049843.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50248804 IC50 793 nM Moderate DOI: 10.1016/j.ejmech.2017.03.013
PMID: 28340412 		1