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BDBM50499078

E3L057930
Internal ID: BDB057930
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB057930/BDB057930.sdf
Basic Properties
Compound ID
E3L057930
Internal ID
BDB057930
Molecular formula
C28H24FIN4O4
Molecular weight
626.426000
Exact mass
626.082631
XLogP
3.6210
TPSA
95.6000
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 3.00000000 nM
1 activity record(s) imported
InChIKey
ZEDSVQCWRIGXII-UHFFFAOYSA-N
SMILES
O=C(COc1ccc(I)cc1)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
Aliases
BDBM50499078 (preferred) 4-[[4-fluoro-3-[4-[2-(4-iodophenoxy)acetyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (source_name) BDBM50499078 (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:BDBM50499078 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50499078 Open - 10.1021/acs.jmedchem.5b01324 PMID: 26469301
PubChem CID127034750 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(COc1ccc(I)cc1)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057930/BDB057930.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057930/BDB057930.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057930/BDB057930.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057930/BDB057930.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057930/BDB057930.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50499078 IC50 3 nM Very high DOI: 10.1021/acs.jmedchem.5b01324
PMID: 26469301 		1