< Back to small molecule database

7-Methyl-1,2,3,4-tetrahydroisoquinolin-1-one

E3L046202
Internal ID: BDB046202
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB046202/BDB046202.sdf
Basic Properties
Compound ID
E3L046202
Internal ID
BDB046202
Molecular formula
C10H11NO
Molecular weight
161.204000
Exact mass
161.084064
XLogP
1.2809
TPSA
29.1000
HBA / HBD
1 / 1
Rotatable bonds
0
Heavy atoms / rings
12 / 2
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
WVWNQPALSDVRTJ-UHFFFAOYSA-N
SMILES
Cc1ccc2c(c1)C(=O)NCC2
Aliases
BDBM50126166 (preferred) 7-Methyl-1,2,3,4-tetrahydroisoquinolin-1-one (source_name) BDBM50126166 (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:BDBM50126166 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50126166 Open - 10.1016/j.bmcl.2015.07.033 PMID: 26231158
PubChem CID15507355 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc2c(c1)C(=O)NCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046202/BDB046202.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046202/BDB046202.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046202/BDB046202.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046202/BDB046202.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046202/BDB046202.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50126166 IC50 100000 nM Low DOI: 10.1016/j.bmcl.2015.07.033
PMID: 26231158 		1