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BDBM50499079

E3L057931
Internal ID: BDB057931
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB057931/BDB057931.sdf
Basic Properties
Compound ID
E3L057931
Internal ID
BDB057931
Molecular formula
C28H24FIN4O4
Molecular weight
626.426000
Exact mass
626.082631
XLogP
3.8644
TPSA
95.6000
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 18.00000000 nM
1 activity record(s) imported
InChIKey
JAMUUQKHUDQIOR-UHFFFAOYSA-N
SMILES
COc1ccc(C(=O)N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)cc1I
Aliases
BDBM50499079 (preferred) 4-[[4-fluoro-3-[4-(3-iodo-4-methoxybenzoyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (source_name) BDBM50499079 (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:BDBM50499079 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50499079 Open - 10.1021/acs.jmedchem.5b01324 PMID: 26469301
PubChem CID127035739 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(=O)N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)cc1I keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057931/BDB057931.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057931/BDB057931.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057931/BDB057931.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057931/BDB057931.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057931/BDB057931.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50499079 IC50 18 nM High DOI: 10.1021/acs.jmedchem.5b01324
PMID: 26469301 		1