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BDBM50288727

E3L051110
Internal ID: BDB051110
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB051110/BDB051110.sdf
Basic Properties
Compound ID
E3L051110
Internal ID
BDB051110
Molecular formula
C29H31FN4O3
Molecular weight
502.590000
Exact mass
502.238019
XLogP
3.9078
TPSA
86.3700
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
37 / 6
Activity summary
IC50 unknown 44.00000000 nM
1 activity record(s) imported
InChIKey
WNSCHUNLCBKWPT-UHFFFAOYSA-N
SMILES
O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCC2(CC1)CCN(C(=O)C1CC1)CC2
Aliases
BDBM50288727 (preferred) 4-[[3-[9-(cyclopropanecarbonyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one (source_name) BDBM50288727 (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:BDBM50288727 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50288727 Open - 10.1021/acs.jmedchem.8b00576 PMID: 29856625
PubChem CID145950405 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)N1CCC2(CC1)CCN(C(=O)C1CC1)CC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051110/BDB051110.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051110/BDB051110.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051110/BDB051110.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051110/BDB051110.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051110/BDB051110.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50288727 IC50 44 nM High DOI: 10.1021/acs.jmedchem.8b00576
PMID: 29856625 		1