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BDBM50165487

E3L047173
Internal ID: BDB047173
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB047173/BDB047173.sdf
Basic Properties
Compound ID
E3L047173
Internal ID
BDB047173
Molecular formula
C19H13N3O3
Molecular weight
331.331000
Exact mass
331.095691
XLogP
1.9433
TPSA
83.1300
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 13.00000000 nM
1 activity record(s) imported
InChIKey
OKOQVTWKOPFLQX-UHFFFAOYSA-N
SMILES
O=C1C=CC(=O)N1c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1
Aliases
BDBM50165487 (preferred) 1-[3-(4-Oxo-3,4-dihydro-phthalazin-1-ylmethyl)-phenyl]-pyrrole-2,5-dione (source_name) BDBM50165487 (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:BDBM50165487 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50165487 Open - 10.1016/j.bmcl.2005.03.026 PMID: 15837300
PubChem CID18444343 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1C=CC(=O)N1c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047173/BDB047173.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047173/BDB047173.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047173/BDB047173.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047173/BDB047173.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047173/BDB047173.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50165487 IC50 13 nM High DOI: 10.1016/j.bmcl.2005.03.026
PMID: 15837300 		1