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4,5-dichloro-2-(4-fluorobenzyl)pyridazin-3(2H)-one

E3L002726
Internal ID: BDB002726
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002726/BDB002726.sdf
Basic Properties
Compound ID
E3L002726
Internal ID
BDB002726
Molecular formula
C11H7Cl2FN2O
Molecular weight
273.094000
Exact mass
271.991946
XLogP
2.7375
TPSA
34.8900
HBA / HBD
2 / 0
Rotatable bonds
2
Heavy atoms / rings
17 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
LLNJUQCJFCJEPC-UHFFFAOYSA-N
SMILES
O=c1c(Cl)c(Cl)cnn1Cc1ccc(F)cc1
Aliases
BDBM45596 (preferred) 4,5-dichloro-2-(4-fluorobenzyl)pyridazin-3(2H)-one (source_name) BDBM45596 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P00748 F12
Coagulation factor XII		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM45596 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45596 Open - 10.7270/Q21G0JQS
PubChem CID675202 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1c(Cl)c(Cl)cnn1Cc1ccc(F)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002726/BDB002726.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002726/BDB002726.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002726/BDB002726.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002726/BDB002726.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002726/BDB002726.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45596 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1