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BDBM214070

E3L008999
Internal ID: BDB008999
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB008999/BDB008999.sdf
Basic Properties
Compound ID
E3L008999
Internal ID
BDB008999
Molecular formula
C14H14BrN3O2
Molecular weight
336.189000
Exact mass
335.026939
XLogP
1.6354
TPSA
72.6900
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
20 / 3
Activity summary
Ki unknown 1040.00000000 nM
1 activity record(s) imported
InChIKey
QOUIIVYXKIEZKL-UHFFFAOYSA-N
SMILES
O=c1[nH]nc(Cc2cc[n+]([O-])c(Br)c2)c2c1CCCC2
Aliases
BDBM214070 (preferred) 4-[(2-bromo-1-oxidopyridin-1-ium-4-yl)methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one (source_name) BDBM214070 (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:BDBM214070 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214070 Open - 10.7270/Q2BZ64XD
PubChem CID87669447 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]nc(Cc2cc[n+]([O-])c(Br)c2)c2c1CCCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008999/BDB008999.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008999/BDB008999.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008999/BDB008999.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008999/BDB008999.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008999/BDB008999.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214070 Ki 1040 nM Low DOI: 10.7270/Q2BZ64XD 1