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5-(Carboxymethylamino)isoquinolin-1-one

E3L053217
Internal ID: BDB053217
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB053217/BDB053217.sdf
Basic Properties
Compound ID
E3L053217
Internal ID
BDB053217
Molecular formula
C11H10N2O3
Molecular weight
218.212000
Exact mass
218.069142
XLogP
1.0246
TPSA
82.1900
HBA / HBD
3 / 3
Rotatable bonds
3
Heavy atoms / rings
16 / 2
Activity summary
IC50 unknown 1600.00000000 nM
1 activity record(s) imported
InChIKey
SHGMQGZIMSVKLN-UHFFFAOYSA-N
SMILES
O=C(O)CNc1cccc2c(=O)[nH]ccc12
Aliases
BDBM50341856 (preferred) 5-(Carboxymethylamino)isoquinolin-1-one (source_name) BDBM50341856 (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:BDBM50341856 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50341856 Open - 10.1021/jm1010918 PMID: 21417348
PubChem CID52936676 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)CNc1cccc2c(=O)[nH]ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053217/BDB053217.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053217/BDB053217.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053217/BDB053217.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053217/BDB053217.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053217/BDB053217.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50341856 IC50 1600 nM Low DOI: 10.1021/jm1010918
PMID: 21417348 		1