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BDBM50571287

E3L060897
Internal ID: BDB060897
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB060897/BDB060897.sdf
Basic Properties
Compound ID
E3L060897
Internal ID
BDB060897
Molecular formula
C27H23FN6O2
Molecular weight
482.519000
Exact mass
482.186652
XLogP
3.4917
TPSA
97.9800
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
36 / 6
Activity summary
IC50 unknown 0.19000000 nM
1 activity record(s) imported
InChIKey
UZRDJSUCQHYBFN-UHFFFAOYSA-N
SMILES
O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(c2nc3ccccc3[nH]2)CC1
Aliases
BDBM50571287 (preferred) 4-[[3-[4-(1H-benzimidazol-2-yl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one (source_name) BDBM50571287 (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:BDBM50571287 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50571287 Open - 10.1016/j.bmcl.2021.128169 PMID: 34091044
PubChem CID164609478 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(c2nc3ccccc3[nH]2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060897/BDB060897.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060897/BDB060897.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060897/BDB060897.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060897/BDB060897.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060897/BDB060897.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50571287 IC50 0.19 nM Very high DOI: 10.1016/j.bmcl.2021.128169
PMID: 34091044 		1