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BDBM50288722

E3L051105
Internal ID: BDB051105
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB051105/BDB051105.sdf
Basic Properties
Compound ID
E3L051105
Internal ID
BDB051105
Molecular formula
C21H19FN4O2
Molecular weight
378.407000
Exact mass
378.149204
XLogP
1.8409
TPSA
78.0900
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
28 / 5
Activity summary
IC50 unknown 526.00000000 nM
1 activity record(s) imported
InChIKey
CZOWUEDVRMNDLF-UHFFFAOYSA-N
SMILES
O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCC12CNC2
Aliases
BDBM50288722 (preferred) 4-[[3-(1,6-diazaspiro[3.3]heptane-1-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one (source_name) BDBM50288722 (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:BDBM50288722 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50288722 Open - 10.1021/acs.jmedchem.8b00576 PMID: 29856625
PubChem CID145957106 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)N1CCC12CNC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051105/BDB051105.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051105/BDB051105.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051105/BDB051105.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051105/BDB051105.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051105/BDB051105.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50288722 IC50 526 nM Moderate DOI: 10.1021/acs.jmedchem.8b00576
PMID: 29856625 		1