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BDBM50499077

E3L057929
Internal ID: BDB057929
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB057929/BDB057929.sdf
Basic Properties
Compound ID
E3L057929
Internal ID
BDB057929
Molecular formula
C26H22FIN4O4S
Molecular weight
632.455000
Exact mass
632.039052
XLogP
3.4043
TPSA
103.4400
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 23.00000000 nM
1 activity record(s) imported
InChIKey
STHUDQAINQHKPE-UHFFFAOYSA-N
SMILES
O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(S(=O)(=O)c2ccc(I)cc2)CC1
Aliases
BDBM50499077 (preferred) 4-[[4-fluoro-3-[4-(4-iodophenyl)sulfonylpiperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (source_name) BDBM50499077 (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:BDBM50499077 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50499077 Open - 10.1021/acs.jmedchem.5b01324 PMID: 26469301
PubChem CID127034751 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)N1CCN(S(=O)(=O)c2ccc(I)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057929/BDB057929.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057929/BDB057929.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057929/BDB057929.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057929/BDB057929.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057929/BDB057929.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50499077 IC50 23 nM High DOI: 10.1021/acs.jmedchem.5b01324
PMID: 26469301 		1