E3Docker 2.0

5-aminoisoquinolin-1(2H)-one

E3L001010

Internal ID: BDB001010

Activity data available Local docking-ready structure

Dock with P09874

Structure

/e3_file/ligand_db/generated/BDB001010/BDB001010.sdf

Basic Properties

Compound ID

E3L001010

Internal ID

BDB001010

Molecular formula

C9H8N2O

Molecular weight

160.176000

Exact mass

160.063663

XLogP

1.1103

TPSA

58.8800

HBA / HBD

2 / 2

Rotatable bonds

Heavy atoms / rings

12 / 2

Activity summary

IC50 unknown 300.00000000 nM
6 activity record(s) imported

InChIKey

SVASVGVAQIVSEZ-UHFFFAOYSA-N

SMILES

Nc1cccc2c(=O)[nH]ccc12

Aliases

BDBM27503 (preferred) 5-aminoisoquinolin-1(2H)-one (source_name) BDBM27503 (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:BDBM27503	medium ; target=Poly [ADP-ribose] polymerase 1

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM27503	Open	-	10.1124/mol.108.048751; 10.1021/jm8013629; 10.1021/jm1010918; 10.1016/j.bmc.2013.06.031 PMID: 18809672; 19117416; 21417348; 23849206
PubChem	CID2072	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	Nc1cccc2c(=O)[nH]ccc12	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB001010/BDB001010.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB001010/BDB001010.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB001010/BDB001010.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB001010/BDB001010.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB001010/BDB001010.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM27503	IC50	300 nM	Moderate	DOI: 10.1016/j.bmc.2013.06.031 PMID: 23849206	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM27503	IC50	1600 nM	Low	DOI: 10.1016/j.bmc.2013.06.031 PMID: 23849206	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM27503	IC50	1800 nM	Low	DOI: 10.1021/jm8013629 PMID: 19117416	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM27503	IC50	1175 nM	Low	DOI: 10.1124/mol.108.048751 PMID: 18809672	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM27503	IC50	940 nM	Moderate	DOI: 10.1021/jm1010918 PMID: 21417348	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM27503	IC50	1000 nM	Moderate	DOI: 10.1021/jm1010918 PMID: 21417348	1