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5-amino-3-(4-methylphenyl)-2H-isoquinolin-1-one

E3L056195
Internal ID: BDB056195
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB056195/BDB056195.sdf
Basic Properties
Compound ID
E3L056195
Internal ID
BDB056195
Molecular formula
C16H14N2O
Molecular weight
250.301000
Exact mass
250.110613
XLogP
3.0857
TPSA
58.8800
HBA / HBD
2 / 2
Rotatable bonds
1
Heavy atoms / rings
19 / 3
Activity summary
IC50 unknown 880.00000000 nM
1 activity record(s) imported
InChIKey
IAQOZMFHQJFPGY-UHFFFAOYSA-N
SMILES
Cc1ccc(-c2cc3c(N)cccc3c(=O)[nH]2)cc1
Aliases
BDBM50438603 (preferred) 5-amino-3-(4-methylphenyl)-2H-isoquinolin-1-one (source_name) BDBM50438603 (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:BDBM50438603 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50438603 Open - 10.1016/j.bmc.2013.06.031 PMID: 23849206
PubChem CID71769168 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(-c2cc3c(N)cccc3c(=O)[nH]2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056195/BDB056195.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056195/BDB056195.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056195/BDB056195.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056195/BDB056195.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056195/BDB056195.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50438603 IC50 880 nM Moderate DOI: 10.1016/j.bmc.2013.06.031
PMID: 23849206 		1