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BDBM214309

E3L009233
Internal ID: BDB009233
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB009233/BDB009233.sdf
Basic Properties
Compound ID
E3L009233
Internal ID
BDB009233
Molecular formula
C17H20FN3O3S
Molecular weight
365.430000
Exact mass
365.120941
XLogP
1.7744
TPSA
83.1300
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
25 / 3
Activity summary
Ki unknown 1570.00000000 nM
1 activity record(s) imported
InChIKey
RJFGEMKDBIFLTH-UHFFFAOYSA-N
SMILES
CN(c1cc(Cc2n[nH]c(=O)c3c2CCCC3)ccc1F)S(C)(=O)=O
Aliases
BDBM214309 (preferred) N-[2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]-N-methylmethanesulfonamide (source_name) BDBM214309 (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:BDBM214309 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214309 Open - 10.7270/Q2BZ64XD
PubChem CID25007590 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(c1cc(Cc2n[nH]c(=O)c3c2CCCC3)ccc1F)S(C)(=O)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009233/BDB009233.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009233/BDB009233.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009233/BDB009233.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009233/BDB009233.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009233/BDB009233.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214309 Ki 1570 nM Low DOI: 10.7270/Q2BZ64XD 1