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BDBM50322364

E3L052555
Internal ID: BDB052555
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB052555/BDB052555.sdf
Basic Properties
Compound ID
E3L052555
Internal ID
BDB052555
Molecular formula
C18H18N2O2
Molecular weight
294.354000
Exact mass
294.136828
XLogP
2.9623
TPSA
56.3300
HBA / HBD
3 / 2
Rotatable bonds
3
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 68.00000000 nM
1 activity record(s) imported
InChIKey
NCBXZVLOVKDCMW-UHFFFAOYSA-N
SMILES
CN(C)Cc1ccc(-c2c[nH]c(=O)c3cccc(O)c23)cc1
Aliases
BDBM50322364 (preferred) 4-(4-((dimethylamino)methyl)phenyl)-5-hydroxyisoquinolin-1(2H)-one (source_name) BDBM50322364 (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:BDBM50322364 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50322364 Open - 10.1021/jm100012m PMID: 20364863
PubChem CID9839073 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)Cc1ccc(-c2c[nH]c(=O)c3cccc(O)c23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052555/BDB052555.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052555/BDB052555.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052555/BDB052555.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052555/BDB052555.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052555/BDB052555.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50322364 IC50 68 nM High DOI: 10.1021/jm100012m
PMID: 20364863 		1