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BDBM214230

E3L009155
Internal ID: BDB009155
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB009155/BDB009155.sdf
Basic Properties
Compound ID
E3L009155
Internal ID
BDB009155
Molecular formula
C17H18BrFN2O
Molecular weight
365.246000
Exact mass
364.058654
XLogP
3.8965
TPSA
45.7500
HBA / HBD
2 / 1
Rotatable bonds
3
Heavy atoms / rings
22 / 3
Activity summary
Ki unknown 338.00000000 nM
1 activity record(s) imported
InChIKey
NATDPRNEHBBMBO-UHFFFAOYSA-N
SMILES
CC(Cc1n[nH]c(=O)c2c1CCCC2)c1ccc(F)c(Br)c1
Aliases
BDBM214230 (preferred) 4-[2-(3-bromo-4-fluorophenyl)propyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one (source_name) BDBM214230 (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:BDBM214230 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214230 Open - 10.7270/Q2BZ64XD
PubChem CID69044840 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(Cc1n[nH]c(=O)c2c1CCCC2)c1ccc(F)c(Br)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009155/BDB009155.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009155/BDB009155.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009155/BDB009155.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009155/BDB009155.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009155/BDB009155.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214230 Ki 338 nM Moderate DOI: 10.7270/Q2BZ64XD 1