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BDBM50060697

E3L045118
Internal ID: BDB045118
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB045118/BDB045118.sdf
Basic Properties
Compound ID
E3L045118
Internal ID
BDB045118
Molecular formula
C17H15NO4
Molecular weight
297.310000
Exact mass
297.100108
XLogP
1.6061
TPSA
70.0000
HBA / HBD
4 / 2
Rotatable bonds
1
Heavy atoms / rings
22 / 4
Activity summary
IC50 unknown 216.00000000 nM
1 activity record(s) imported
InChIKey
QDNPXRZHFSFVJG-UHFFFAOYSA-N
SMILES
COc1cc2c(cc1O)C1(O)c3ccccc3C(=O)N1CC2
Aliases
BDBM50060697 (preferred) 2,12b-Dihydroxy-3-methoxy-5,6-dihydroisoindolo[1,2-a]isoquinolin-8-one (source_name) BDBM50060697 (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:BDBM50060697 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50060697 Open - 10.1016/j.bmc.2014.12.017 PMID: 25555733
PubChem CID101897062 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2c(cc1O)C1(O)c3ccccc3C(=O)N1CC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045118/BDB045118.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045118/BDB045118.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045118/BDB045118.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045118/BDB045118.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045118/BDB045118.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50060697 IC50 216 nM Moderate DOI: 10.1016/j.bmc.2014.12.017
PMID: 25555733 		1