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

E3L051678
Internal ID: BDB051678
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB051678/BDB051678.sdf
Basic Properties
Compound ID
E3L051678
Internal ID
BDB051678
Molecular formula
C9H10N2O
Molecular weight
162.192000
Exact mass
162.079313
XLogP
0.5547
TPSA
55.1200
HBA / HBD
2 / 2
Rotatable bonds
0
Heavy atoms / rings
12 / 2
Activity summary
IC50 unknown 410.00000000 nM
1 activity record(s) imported
InChIKey
RTPKPVYTPRJRBY-UHFFFAOYSA-N
SMILES
Nc1cccc2c1CCNC2=O
Aliases
BDBM50306284 (preferred) 5-amino-3,4-dihydroisoquinolin-1(2H)-one (source_name) BDBM50306284 (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:BDBM50306284 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50306284 Open - 10.1016/j.bmcl.2009.12.002 PMID: 20015648
PubChem CID18369509 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1cccc2c1CCNC2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051678/BDB051678.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051678/BDB051678.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051678/BDB051678.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051678/BDB051678.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051678/BDB051678.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50306284 IC50 410 nM Moderate DOI: 10.1016/j.bmcl.2009.12.002
PMID: 20015648 		1