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BDBM50645121

E3L065005
Internal ID: BDB065005
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB065005/BDB065005.sdf
Basic Properties
Compound ID
E3L065005
Internal ID
BDB065005
Molecular formula
C24H19F2N3O2
Molecular weight
419.431000
Exact mass
419.144533
XLogP
3.7646
TPSA
74.8500
HBA / HBD
3 / 2
Rotatable bonds
6
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 3.20000000 nM
1 activity record(s) imported
InChIKey
HLTXZYTYRLKJSC-UHFFFAOYSA-N
SMILES
O=C(NCCc1ccc(F)cc1)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
Aliases
BDBM50645121 (preferred) 2-fluoro-N-[2-(4-fluorophenyl)ethyl]-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide (source_name) BDBM50645121 (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:BDBM50645121 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50645121 Open - 10.7270/Q2QC086X PMID: 38838546
PubChem CID177377067 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NCCc1ccc(F)cc1)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065005/BDB065005.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065005/BDB065005.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065005/BDB065005.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065005/BDB065005.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065005/BDB065005.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50645121 IC50 3.2 nM Very high DOI: 10.7270/Q2QC086X
PMID: 38838546 		1