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BDBM214349

E3L009273
Internal ID: BDB009273
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB009273/BDB009273.sdf
Basic Properties
Compound ID
E3L009273
Internal ID
BDB009273
Molecular formula
C16H16BrFN2O
Molecular weight
351.219000
Exact mass
350.043003
XLogP
3.7021
TPSA
45.7500
HBA / HBD
2 / 1
Rotatable bonds
2
Heavy atoms / rings
21 / 3
Activity summary
Ki unknown 324.00000000 nM
1 activity record(s) imported
InChIKey
RIFDMRFHBVMDOW-UHFFFAOYSA-N
SMILES
CC(c1ccc(F)c(Br)c1)c1n[nH]c(=O)c2c1CCCC2
Aliases
BDBM214349 (preferred) 4-[1-(3-bromo-4-fluorophenyl)ethyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one (source_name) BDBM214349 (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:BDBM214349 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214349 Open - 10.7270/Q2BZ64XD
PubChem CID69044189 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(c1ccc(F)c(Br)c1)c1n[nH]c(=O)c2c1CCCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009273/BDB009273.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009273/BDB009273.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009273/BDB009273.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009273/BDB009273.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009273/BDB009273.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214349 Ki 324 nM Moderate DOI: 10.7270/Q2BZ64XD 1