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BDBM50571289

E3L060899
Internal ID: BDB060899
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB060899/BDB060899.sdf
Basic Properties
Compound ID
E3L060899
Internal ID
BDB060899
Molecular formula
C27H22FN5O2
Molecular weight
467.504000
Exact mass
467.175753
XLogP
3.9671
TPSA
83.8800
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
35 / 6
Activity summary
IC50 unknown 0.47000000 nM
1 activity record(s) imported
InChIKey
AIPDWZSAAUJOIQ-UHFFFAOYSA-N
SMILES
Cc1ccc2nc3n(c2c1)CCN(C(=O)c1cc(Cc2n[nH]c(=O)c4ccccc24)ccc1F)C3
Aliases
BDBM50571289 (preferred) 4-[[4-fluoro-3-(7-methyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carbonyl)phenyl]methyl]-2H-phthalazin-1-one (source_name) BDBM50571289 (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:BDBM50571289 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50571289 Open - 10.1016/j.bmcl.2021.128169 PMID: 34091044
PubChem CID164622937 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc2nc3n(c2c1)CCN(C(=O)c1cc(Cc2n[nH]c(=O)c4ccccc24)ccc1F)C3 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060899/BDB060899.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060899/BDB060899.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060899/BDB060899.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060899/BDB060899.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060899/BDB060899.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50571289 IC50 0.47 nM Very high DOI: 10.1016/j.bmcl.2021.128169
PMID: 34091044 		1