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5-Benzoyloxy-1(2H)-isoquinolinone

E3L001979
Internal ID: BDB001979
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB001979/BDB001979.sdf
Basic Properties
Compound ID
E3L001979
Internal ID
BDB001979
Molecular formula
C16H11NO3
Molecular weight
265.268000
Exact mass
265.073893
XLogP
2.7473
TPSA
59.1600
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
20 / 3
Activity summary
IC50 unknown 4100.00000000 nM
1 activity record(s) imported
InChIKey
FFWUPFYTTMMSTH-UHFFFAOYSA-N
SMILES
O=C(Oc1cccc2c(=O)[nH]ccc12)c1ccccc1
Aliases
BDBM39220 (preferred) 5-Benzoyloxy-1(2H)-isoquinolinone (source_name) BDBM39220 (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:BDBM39220 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM39220 Open - 10.1021/jm1010918 PMID: 21417348
PubChem CID659976 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Oc1cccc2c(=O)[nH]ccc12)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001979/BDB001979.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001979/BDB001979.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001979/BDB001979.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001979/BDB001979.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001979/BDB001979.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM39220 IC50 4100 nM Low DOI: 10.1021/jm1010918
PMID: 21417348 		1