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BDBM50060762

E3L045123
Internal ID: BDB045123
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB045123/BDB045123.sdf
Basic Properties
Compound ID
E3L045123
Internal ID
BDB045123
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 865.00000000 nM
1 activity record(s) imported
InChIKey
USBUYMLEUONOGV-UHFFFAOYSA-N
SMILES
COc1cc2c(cc1OC)C1(O)c3ccccc3C(=O)N1CC2
Aliases
BDBM50060762 (preferred) 12b-Hydroxy-2,3-dimethoxy-5,6-dihydroisoindolo[1,2-a]isoquinolin-8-one (source_name) BDBM50060762 (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:BDBM50060762 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50060762 Open - 10.1016/j.bmc.2014.12.017 PMID: 25555733
PubChem CID10935844 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2c(cc1OC)C1(O)c3ccccc3C(=O)N1CC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045123/BDB045123.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045123/BDB045123.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045123/BDB045123.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045123/BDB045123.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045123/BDB045123.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50060762 IC50 865 nM Moderate DOI: 10.1016/j.bmc.2014.12.017
PMID: 25555733 		1