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BDBM50060676

E3L045114
Internal ID: BDB045114
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB045114/BDB045114.sdf
Basic Properties
Compound ID
E3L045114
Internal ID
BDB045114
Molecular formula
C18H17NO4
Molecular weight
311.337000
Exact mass
311.115758
XLogP
1.9091
TPSA
59.0000
HBA / HBD
4 / 1
Rotatable bonds
2
Heavy atoms / rings
23 / 4
Activity summary
IC50 unknown 1280.00000000 nM
1 activity record(s) imported
InChIKey
MTFONUQQGGUXIO-UHFFFAOYSA-N
SMILES
COc1ccc(OC)c2c1CCN1C(=O)c3ccccc3C21O
Aliases
BDBM50060676 (preferred) 12b-Hydroxy-1,4-dimethoxy-5,6-dihydroisoindolo[1,2-a]isoquinolin-8-one (source_name) BDBM50060676 (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:BDBM50060676 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50060676 Open - 10.1016/j.bmc.2014.12.017 PMID: 25555733
PubChem CID56641533 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(OC)c2c1CCN1C(=O)c3ccccc3C21O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045114/BDB045114.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045114/BDB045114.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045114/BDB045114.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045114/BDB045114.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045114/BDB045114.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50060676 IC50 1280 nM Low DOI: 10.1016/j.bmc.2014.12.017
PMID: 25555733 		1