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BDBM50548676

E3L060324
Internal ID: BDB060324
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB060324/BDB060324.sdf
Basic Properties
Compound ID
E3L060324
Internal ID
BDB060324
Molecular formula
C24H28FN5O2
Molecular weight
437.519000
Exact mass
437.222703
XLogP
2.3638
TPSA
94.4600
HBA / HBD
5 / 3
Rotatable bonds
6
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 0.80000000 nM
1 activity record(s) imported
InChIKey
NSRSVDVZPFIILV-UHFFFAOYSA-N
SMILES
CNC(=O)c1ccc(N2CCN(CCCc3cc4c(N)cc(F)cc4c(=O)[nH]3)CC2)cc1
Aliases
BDBM50548676 (preferred) 4-[4-[3-(5-amino-7-fluoro-1-oxo-2H-isoquinolin-3-yl)propyl]piperazin-1-yl]-N-methylbenzamide (source_name) BDBM50548676 (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:BDBM50548676 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50548676 Open - 10.1016/j.bmc.2020.115819 PMID: 33120078
PubChem CID126483601 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1ccc(N2CCN(CCCc3cc4c(N)cc(F)cc4c(=O)[nH]3)CC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060324/BDB060324.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060324/BDB060324.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060324/BDB060324.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060324/BDB060324.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060324/BDB060324.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50548676 IC50 0.8 nM Very high DOI: 10.1016/j.bmc.2020.115819
PMID: 33120078 		1