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BDBM50548672

E3L060320
Internal ID: BDB060320
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB060320/BDB060320.sdf
Basic Properties
Compound ID
E3L060320
Internal ID
BDB060320
Molecular formula
C22H24F2N4O
Molecular weight
398.457000
Exact mass
398.191818
XLogP
3.1433
TPSA
65.3600
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 0.90000000 nM
1 activity record(s) imported
InChIKey
ZCZXHBMPYFPNQW-UHFFFAOYSA-N
SMILES
Nc1cc(F)cc2c(=O)[nH]c(CCCN3CCN(c4ccc(F)cc4)CC3)cc12
Aliases
BDBM50548672 (preferred) 5-amino-7-fluoro-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2H-isoquinolin-1-one (source_name) BDBM50548672 (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:BDBM50548672 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50548672 Open - 10.1016/j.bmc.2020.115819 PMID: 33120078
PubChem CID126483589 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1cc(F)cc2c(=O)[nH]c(CCCN3CCN(c4ccc(F)cc4)CC3)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060320/BDB060320.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060320/BDB060320.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060320/BDB060320.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060320/BDB060320.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060320/BDB060320.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50548672 IC50 0.9 nM Very high DOI: 10.1016/j.bmc.2020.115819
PMID: 33120078 		1