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5-(4-Nitrobenzamido)isoquinolin-1-one

E3L053223
Internal ID: BDB053223
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB053223/BDB053223.sdf
Basic Properties
Compound ID
E3L053223
Internal ID
BDB053223
Molecular formula
C16H11N3O4
Molecular weight
309.281000
Exact mass
309.074956
XLogP
2.6886
TPSA
105.1000
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 3000.00000000 nM
1 activity record(s) imported
InChIKey
FLDGFKKUKRPHAO-UHFFFAOYSA-N
SMILES
O=C(Nc1cccc2c(=O)[nH]ccc12)c1ccc([N+](=O)[O-])cc1
Aliases
BDBM50341863 (preferred) 5-(4-Nitrobenzamido)isoquinolin-1-one (source_name) BDBM50341863 (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:BDBM50341863 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50341863 Open - 10.1021/jm1010918 PMID: 21417348
PubChem CID52936782 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1cccc2c(=O)[nH]ccc12)c1ccc([N+](=O)[O-])cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053223/BDB053223.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053223/BDB053223.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053223/BDB053223.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053223/BDB053223.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053223/BDB053223.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50341863 IC50 3000 nM Low DOI: 10.1021/jm1010918
PMID: 21417348 		1