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BDBM50651256

E3L065311
Internal ID: BDB065311
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB065311/BDB065311.sdf
Basic Properties
Compound ID
E3L065311
Internal ID
BDB065311
Molecular formula
C28H24FN3O2
Molecular weight
453.517000
Exact mass
453.185255
XLogP
4.8026
TPSA
66.0600
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
34 / 6
Activity summary
IC50 unknown 182.00000000 nM
1 activity record(s) imported
InChIKey
LOUJIHZMLVFUCX-UHFFFAOYSA-N
SMILES
O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCc2ccccc2C1C1CC1
Aliases
BDBM50651256 (preferred) 4-[[3-(1-cyclopropyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one (source_name) BDBM50651256 (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:BDBM50651256 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50651256 Open - 10.7270/Q2445S6B PMID: 37567056
PubChem CID177371727 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)N1CCc2ccccc2C1C1CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065311/BDB065311.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065311/BDB065311.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065311/BDB065311.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065311/BDB065311.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065311/BDB065311.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50651256 IC50 182 nM Moderate DOI: 10.7270/Q2445S6B
PMID: 37567056 		1