< Back to small molecule database

BDBM214351

E3L009275
Internal ID: BDB009275
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB009275/BDB009275.sdf
Basic Properties
Compound ID
E3L009275
Internal ID
BDB009275
Molecular formula
C14H9BrFN3O
Molecular weight
334.148000
Exact mass
332.991302
XLogP
2.8105
TPSA
58.6400
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
20 / 3
Activity summary
Ki unknown 3200.00000000 nM
1 activity record(s) imported
InChIKey
SXDPPUKPIMKVLH-UHFFFAOYSA-N
SMILES
O=c1[nH]nc(Cc2ccc(F)c(Br)c2)c2ncccc12
Aliases
BDBM214351 (preferred) 8-(3-Bromo-4-fluorobenzyl)pyrido[2,3-d]pyridazin-5(6H)-one (source_name) BDBM214351 (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:BDBM214351 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214351 Open - 10.7270/Q2BZ64XD
PubChem CID69042834 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]nc(Cc2ccc(F)c(Br)c2)c2ncccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009275/BDB009275.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009275/BDB009275.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009275/BDB009275.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009275/BDB009275.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009275/BDB009275.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214351 Ki 3200 nM Low DOI: 10.7270/Q2BZ64XD 1