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BDBM50626793

E3L063792
Internal ID: BDB063792
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB063792/BDB063792.sdf
Basic Properties
Compound ID
E3L063792
Internal ID
BDB063792
Molecular formula
C15H15NO3
Molecular weight
257.289000
Exact mass
257.105193
XLogP
2.0385
TPSA
72.7200
HBA / HBD
4 / 4
Rotatable bonds
1
Heavy atoms / rings
19 / 3
Activity summary
IC50 unknown 240.00000000 nM
1 activity record(s) imported
InChIKey
HURUDDHPAQPMLK-UHFFFAOYSA-N
SMILES
Oc1ccc(C2CNCc3c(O)cccc32)cc1O
Aliases
BDBM50626793 (preferred) 4-(8-Hydroxy-1,2,3,4-tetrahydroisoquinolin-4-yl)benzene-1,2-diol (source_name) BDBM50626793 (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:BDBM50626793 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50626793 Open - 10.1016/j.ejmech.2023.115300 PMID: 36989813
PubChem CID12960322 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Oc1ccc(C2CNCc3c(O)cccc32)cc1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063792/BDB063792.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063792/BDB063792.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063792/BDB063792.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063792/BDB063792.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063792/BDB063792.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50626793 IC50 240 nM Moderate DOI: 10.1016/j.ejmech.2023.115300
PMID: 36989813 		1