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1,5-Isoquinolinediol

E3L001008
Internal ID: BDB001008
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB001008/BDB001008.sdf
Basic Properties
Compound ID
E3L001008
Internal ID
BDB001008
Molecular formula
C9H7NO2
Molecular weight
161.160000
Exact mass
161.047678
XLogP
1.2337
TPSA
53.0900
HBA / HBD
2 / 2
Rotatable bonds
0
Heavy atoms / rings
12 / 2
Activity summary
IC50 unknown 151.00000000 nM
2 activity record(s) imported
InChIKey
LFUJIPVWTMGYDG-UHFFFAOYSA-N
SMILES
O=c1[nH]ccc2c(O)cccc12
Aliases
BDBM27501 (preferred) 1,5-Isoquinolinediol (source_name) BDBM27501 (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:BDBM27501 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM27501 Open - 10.1124/mol.108.048751; 10.1021/jm010116l PMID: 18809672; 11689065
PubChem CID1340 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]ccc2c(O)cccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001008/BDB001008.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001008/BDB001008.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001008/BDB001008.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001008/BDB001008.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001008/BDB001008.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27501 IC50 151 nM Moderate DOI: 10.1124/mol.108.048751
PMID: 18809672 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27501 IC50 390 nM Moderate DOI: 10.1021/jm010116l
PMID: 11689065 		1