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BDBM50548674

E3L060322
Internal ID: BDB060322
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB060322/BDB060322.sdf
Basic Properties
Compound ID
E3L060322
Internal ID
BDB060322
Molecular formula
C23H25N5O
Molecular weight
387.487000
Exact mass
387.205910
XLogP
2.7368
TPSA
89.1500
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 0.60000000 nM
1 activity record(s) imported
InChIKey
DQFNQJDEGHPCEJ-UHFFFAOYSA-N
SMILES
N#Cc1ccc(N2CCN(CCCc3cc4c(N)cccc4c(=O)[nH]3)CC2)cc1
Aliases
BDBM50548674 (preferred) 4-[4-[3-(5-amino-1-oxo-2H-isoquinolin-3-yl)propyl]piperazin-1-yl]benzonitrile (source_name) BDBM50548674 (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:BDBM50548674 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50548674 Open - 10.1016/j.bmc.2020.115819 PMID: 33120078
PubChem CID126483579 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1ccc(N2CCN(CCCc3cc4c(N)cccc4c(=O)[nH]3)CC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060322/BDB060322.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060322/BDB060322.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060322/BDB060322.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060322/BDB060322.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060322/BDB060322.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50548674 IC50 0.6 nM Very high DOI: 10.1016/j.bmc.2020.115819
PMID: 33120078 		1