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BDBM50165492

E3L047178
Internal ID: BDB047178
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB047178/BDB047178.sdf
Basic Properties
Compound ID
E3L047178
Internal ID
BDB047178
Molecular formula
C20H17FN4O3
Molecular weight
380.379000
Exact mass
380.128469
XLogP
1.4580
TPSA
86.3700
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 9.50000000 nM
1 activity record(s) imported
InChIKey
HFSGPXBBTUYHGE-UHFFFAOYSA-N
SMILES
CN1CC(=O)N(c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)C(=O)C1
Aliases
BDBM50165492 (preferred) 1-[2-Fluoro-5-(4-oxo-3,4-dihydrophthalazin-1-ylmethyl)phenyl]-4-methylpiperazine-2,6-dione (source_name) BDBM50165492 (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:BDBM50165492 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50165492 Open - 10.1016/j.bmcl.2005.03.026 PMID: 15837300
PubChem CID18444338 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CC(=O)N(c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)C(=O)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047178/BDB047178.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047178/BDB047178.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047178/BDB047178.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047178/BDB047178.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047178/BDB047178.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50165492 IC50 9.5 nM Very high DOI: 10.1016/j.bmcl.2005.03.026
PMID: 15837300 		1