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BDBM50060701

E3L045120
Internal ID: BDB045120
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB045120/BDB045120.sdf
Basic Properties
Compound ID
E3L045120
Internal ID
BDB045120
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 983.00000000 nM
1 activity record(s) imported
InChIKey
ODHKDHSOPMWCFO-UHFFFAOYSA-N
SMILES
COc1ccc2c(c1OC)CCN1C(=O)c3ccccc3C21O
Aliases
BDBM50060701 (preferred) 12b-Hydroxy-3,4-dimethoxy-5,6-dihydroisoindolo[1,2-a]isoquinolin-8-one (source_name) BDBM50060701 (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:BDBM50060701 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50060701 Open - 10.1016/j.bmc.2014.12.017 PMID: 25555733
PubChem CID46918658 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2c(c1OC)CCN1C(=O)c3ccccc3C21O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045120/BDB045120.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045120/BDB045120.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045120/BDB045120.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045120/BDB045120.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045120/BDB045120.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50060701 IC50 983 nM Moderate DOI: 10.1016/j.bmc.2014.12.017
PMID: 25555733 		1