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5-Bromo-1,2-dihydroisoquinolin-1-one

E3L052553
Internal ID: BDB052553
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB052553/BDB052553.sdf
Basic Properties
Compound ID
E3L052553
Internal ID
BDB052553
Molecular formula
C9H6BrNO
Molecular weight
224.057000
Exact mass
222.963276
XLogP
2.2906
TPSA
32.8600
HBA / HBD
1 / 1
Rotatable bonds
0
Heavy atoms / rings
12 / 2
Activity summary
IC50 unknown 270.00000000 nM
1 activity record(s) imported
InChIKey
UKIWLFJYNMJPEG-UHFFFAOYSA-N
SMILES
O=c1[nH]ccc2c(Br)cccc12
Aliases
BDBM50322360 (preferred) 5-Bromo-1,2-dihydroisoquinolin-1-one (source_name) BDBM50322360 (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:BDBM50322360 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50322360 Open - 10.1021/jm100012m PMID: 20364863
PubChem CID10466183 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]ccc2c(Br)cccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052553/BDB052553.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052553/BDB052553.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052553/BDB052553.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052553/BDB052553.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052553/BDB052553.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50322360 IC50 270 nM Moderate DOI: 10.1021/jm100012m
PMID: 20364863 		1