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5-Amino-3-(4-Methoxyphenyl)isoquinolin-1(2h)-One

E3L056194
Internal ID: BDB056194
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB056194/BDB056194.sdf
Basic Properties
Compound ID
E3L056194
Internal ID
BDB056194
Molecular formula
C16H14N2O2
Molecular weight
266.300000
Exact mass
266.105528
XLogP
2.7859
TPSA
68.1100
HBA / HBD
3 / 2
Rotatable bonds
2
Heavy atoms / rings
20 / 3
Activity summary
IC50 unknown 900.00000000 nM
1 activity record(s) imported
InChIKey
MMTKUKSRLAPBPM-UHFFFAOYSA-N
SMILES
COc1ccc(-c2cc3c(N)cccc3c(=O)[nH]2)cc1
Aliases
BDBM50438602 (preferred) 5-Amino-3-(4-Methoxyphenyl)isoquinolin-1(2h)-One (source_name) BDBM50438602 (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:BDBM50438602 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50438602 Open - 10.1016/j.bmc.2013.06.031 PMID: 23849206
PubChem CID71769170 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(-c2cc3c(N)cccc3c(=O)[nH]2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056194/BDB056194.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056194/BDB056194.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056194/BDB056194.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056194/BDB056194.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056194/BDB056194.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50438602 IC50 900 nM Moderate DOI: 10.1016/j.bmc.2013.06.031
PMID: 23849206 		1