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BDBM50248724

E3L049793
Internal ID: BDB049793
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB049793/BDB049793.sdf
Basic Properties
Compound ID
E3L049793
Internal ID
BDB049793
Molecular formula
C19H26FN5O2
Molecular weight
375.448000
Exact mass
375.207053
XLogP
2.0412
TPSA
104.1100
HBA / HBD
4 / 3
Rotatable bonds
4
Heavy atoms / rings
27 / 3
Activity summary
IC50 unknown 17.00000000 nM
1 activity record(s) imported
InChIKey
RBANKGXIRGNBSA-UHFFFAOYSA-N
SMILES
CC(C)(C)CN1CCC(NC(=O)c2nc3c(C(N)=O)cc(F)cc3[nH]2)CC1
Aliases
BDBM50248724 (preferred) 2-N-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-fluoro-1H-benzimidazole-2,4-dicarboxamide (source_name) BDBM50248724 (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:BDBM50248724 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50248724 Open - 10.1016/j.ejmech.2017.03.013 PMID: 28340412
PubChem CID137651431 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)CN1CCC(NC(=O)c2nc3c(C(N)=O)cc(F)cc3[nH]2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049793/BDB049793.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049793/BDB049793.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049793/BDB049793.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049793/BDB049793.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049793/BDB049793.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50248724 IC50 17 nM High DOI: 10.1016/j.ejmech.2017.03.013
PMID: 28340412 		1