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BDBM50165484

E3L047170
Internal ID: BDB047170
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB047170/BDB047170.sdf
Basic Properties
Compound ID
E3L047170
Internal ID
BDB047170
Molecular formula
C20H17N3O4
Molecular weight
363.373000
Exact mass
363.121906
XLogP
2.7244
TPSA
100.3700
HBA / HBD
5 / 3
Rotatable bonds
4
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 33.00000000 nM
2 activity record(s) imported
InChIKey
XERQVOBYFUPWCB-UHFFFAOYSA-N
SMILES
COc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1-n1c(O)ccc1O
Aliases
BDBM50165484 (preferred) 1-(2-Methoxy-5-((4-oxo-3,4-dihydrophthalazin-1-yl)methyl)phenyl)pyrrolidine-2,5-dione (source_name) BDBM50165484 (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:BDBM50165484 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50165484 Open - 10.1016/j.bmcl.2005.03.026; 10.1021/jm800902t PMID: 15837300; 19125579
PubChem CID91398391 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1-n1c(O)ccc1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047170/BDB047170.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047170/BDB047170.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047170/BDB047170.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047170/BDB047170.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047170/BDB047170.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50165484 IC50 33 nM High DOI: 10.1016/j.bmcl.2005.03.026
PMID: 15837300 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50165484 IC50 33 nM High DOI: 10.1021/jm800902t
PMID: 19125579 		1