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BDBM50571286

E3L060896
Internal ID: BDB060896
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB060896/BDB060896.sdf
Basic Properties
Compound ID
E3L060896
Internal ID
BDB060896
Molecular formula
C28H24FN5O2
Molecular weight
481.531000
Exact mass
481.191403
XLogP
4.5491
TPSA
94.7400
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
36 / 6
Activity summary
IC50 unknown 0.63000000 nM
1 activity record(s) imported
InChIKey
VRCIPGDVYHLKJU-UHFFFAOYSA-N
SMILES
O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCC(c2nc3ccccc3[nH]2)CC1
Aliases
BDBM50571286 (preferred) 4-[[3-[4-(1H-benzimidazol-2-yl)piperidine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one (source_name) BDBM50571286 (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:BDBM50571286 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50571286 Open - 10.1016/j.bmcl.2021.128169 PMID: 34091044
PubChem CID164620249 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)N1CCC(c2nc3ccccc3[nH]2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060896/BDB060896.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060896/BDB060896.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060896/BDB060896.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060896/BDB060896.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060896/BDB060896.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50571286 IC50 0.63 nM Very high DOI: 10.1016/j.bmcl.2021.128169
PMID: 34091044 		1