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3,4-dihydroisoquinolin-1(2H)-one

E3L053027
Internal ID: BDB053027
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB053027/BDB053027.sdf
Basic Properties
Compound ID
E3L053027
Internal ID
BDB053027
Molecular formula
C9H9NO
Molecular weight
147.177000
Exact mass
147.068414
XLogP
0.9725
TPSA
29.1000
HBA / HBD
1 / 1
Rotatable bonds
0
Heavy atoms / rings
11 / 2
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
YWPMKTWUFVOFPL-UHFFFAOYSA-N
SMILES
O=C1NCCc2ccccc21
Aliases
BDBM50339016 (preferred) 3,4-dihydroisoquinolin-1(2H)-one (source_name) BDBM50339016 (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:BDBM50339016 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50339016 Open - 10.1016/j.bmcl.2015.07.033 PMID: 26231158
PubChem CID150896 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NCCc2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053027/BDB053027.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053027/BDB053027.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053027/BDB053027.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053027/BDB053027.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053027/BDB053027.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50339016 IC50 100000 nM Low DOI: 10.1016/j.bmcl.2015.07.033
PMID: 26231158 		1