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

E3L046204
Internal ID: BDB046204
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB046204/BDB046204.sdf
Basic Properties
Compound ID
E3L046204
Internal ID
BDB046204
Molecular formula
C10H11NO2
Molecular weight
177.203000
Exact mass
177.078979
XLogP
0.9811
TPSA
38.3300
HBA / HBD
2 / 1
Rotatable bonds
1
Heavy atoms / rings
13 / 2
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
QBEYUVIGABSXEU-UHFFFAOYSA-N
SMILES
COc1ccc2c(c1)C(=O)NCC2
Aliases
BDBM50126168 (preferred) 7-Methoxy-3,4-dihydroisoquinolin-1(2H)-one (source_name) BDBM50126168 (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:BDBM50126168 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50126168 Open - 10.1016/j.bmcl.2015.07.033 PMID: 26231158
PubChem CID13521672 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2c(c1)C(=O)NCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046204/BDB046204.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046204/BDB046204.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046204/BDB046204.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046204/BDB046204.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046204/BDB046204.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50126168 IC50 >100000 nM Low DOI: 10.1016/j.bmcl.2015.07.033
PMID: 26231158 		1