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BDBM214196

E3L009122
Internal ID: BDB009122
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB009122/BDB009122.sdf
Basic Properties
Compound ID
E3L009122
Internal ID
BDB009122
Molecular formula
C16H17N3O3
Molecular weight
299.330000
Exact mass
299.126991
XLogP
2.3421
TPSA
88.8900
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
22 / 3
Activity summary
Ki unknown 91.00000000 nM
1 activity record(s) imported
InChIKey
WVQIKXDKYBWVQS-UHFFFAOYSA-N
SMILES
O=c1[nH]nc(CCc2cccc([N+](=O)[O-])c2)c2c1CCCC2
Aliases
BDBM214196 (preferred) 4-[2-(3-nitrophenyl)ethyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one (source_name) BDBM214196 (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:BDBM214196 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214196 Open - 10.7270/Q2BZ64XD
PubChem CID69045380 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]nc(CCc2cccc([N+](=O)[O-])c2)c2c1CCCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009122/BDB009122.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009122/BDB009122.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009122/BDB009122.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009122/BDB009122.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009122/BDB009122.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214196 Ki 91 nM High DOI: 10.7270/Q2BZ64XD 1