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BDBM50626794

E3L063793
Internal ID: BDB063793
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB063793/BDB063793.sdf
Basic Properties
Compound ID
E3L063793
Internal ID
BDB063793
Molecular formula
C18H22NO4+
Molecular weight
316.377000
Exact mass
316.154335
XLogP
2.4253
TPSA
80.9200
HBA / HBD
4 / 4
Rotatable bonds
2
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 1600.00000000 nM
1 activity record(s) imported
InChIKey
GVPVDOISXSALCI-CQSZACIVSA-O
SMILES
C[N+]1(C)CCc2cc(O)c(O)cc2[C@H]1Cc1ccc(O)c(O)c1
Aliases
BDBM50626794 (preferred) (1R)-1-[(3,4-dihydroxyphenyl)methyl]-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-6,7-diol (source_name) BDBM50626794 (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:BDBM50626794 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50626794 Open - 10.1016/j.ejmech.2023.115300 PMID: 36989813
PubChem CID3246432 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[N+]1(C)CCc2cc(O)c(O)cc2[C@H]1Cc1ccc(O)c(O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063793/BDB063793.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063793/BDB063793.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063793/BDB063793.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063793/BDB063793.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063793/BDB063793.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50626794 IC50 1600 nM Low DOI: 10.1016/j.ejmech.2023.115300
PMID: 36989813 		1