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BDBM214380

E3L009292
Internal ID: BDB009292
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB009292/BDB009292.sdf
Basic Properties
Compound ID
E3L009292
Internal ID
BDB009292
Molecular formula
C14H13ClFN3O
Molecular weight
293.729000
Exact mass
293.073118
XLogP
2.5113
TPSA
57.7800
HBA / HBD
3 / 2
Rotatable bonds
2
Heavy atoms / rings
20 / 3
Activity summary
Ki unknown 122.00000000 nM
1 activity record(s) imported
InChIKey
LJDWWKBJFSNJOC-UHFFFAOYSA-N
SMILES
O=c1[nH]nc(Cc2ccc(F)c(Cl)c2)c2c1CCCN2
Aliases
BDBM214380 (preferred) 8-[(3-chloro-4-fluorophenyl)methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one (source_name) BDBM214380 (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:BDBM214380 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214380 Open - 10.7270/Q2BZ64XD
PubChem CID25002580 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(Cl)c2)c2c1CCCN2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009292/BDB009292.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009292/BDB009292.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009292/BDB009292.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009292/BDB009292.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009292/BDB009292.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214380 Ki 122 nM Moderate DOI: 10.7270/Q2BZ64XD 1