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BDBM50626795

E3L063794
Internal ID: BDB063794
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB063794/BDB063794.sdf
Basic Properties
Compound ID
E3L063794
Internal ID
BDB063794
Molecular formula
C18H18NO4+
Molecular weight
312.345000
Exact mass
312.123034
XLogP
2.6171
TPSA
58.9200
HBA / HBD
4 / 2
Rotatable bonds
0
Heavy atoms / rings
23 / 5
Activity summary
IC50 unknown 960.00000000 nM
1 activity record(s) imported
InChIKey
BGSWKBFUVPSJDF-UHFFFAOYSA-O
SMILES
C[N+]12CCc3cc(O)c(O)cc3C1Cc1cc3c(cc12)OCO3
Aliases
BDBM50626795 (preferred) 1-Methyl-5,7-dioxa-1-azoniapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaene-15,16-diol (source_name) BDBM50626795 (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:BDBM50626795 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50626795 Open - 10.1016/j.ejmech.2023.115300 PMID: 36989813
PubChem CID172464043 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[N+]12CCc3cc(O)c(O)cc3C1Cc1cc3c(cc12)OCO3 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063794/BDB063794.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063794/BDB063794.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063794/BDB063794.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063794/BDB063794.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063794/BDB063794.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50626795 IC50 960 nM Moderate DOI: 10.1016/j.ejmech.2023.115300
PMID: 36989813 		1