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4-Chloro-2-methyl-5-(4-nitrophenoxy)pyridazin-3-one

E3L002820
Internal ID: BDB002820
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002820/BDB002820.sdf
Basic Properties
Compound ID
E3L002820
Internal ID
BDB002820
Molecular formula
C11H8ClN3O4
Molecular weight
281.655000
Exact mass
281.020333
XLogP
2.1342
TPSA
87.2600
HBA / HBD
5 / 0
Rotatable bonds
3
Heavy atoms / rings
19 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
XYKHHCYGPWCUAL-UHFFFAOYSA-N
SMILES
Cn1ncc(Oc2ccc([N+](=O)[O-])cc2)c(Cl)c1=O
Aliases
BDBM45690 (preferred) 4-Chloro-2-methyl-5-(4-nitrophenoxy)pyridazin-3-one (source_name) BDBM45690 (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:BDBM45690 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45690 Open - 10.7270/Q21G0JQS
PubChem CID826310 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1ncc(Oc2ccc([N+](=O)[O-])cc2)c(Cl)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002820/BDB002820.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002820/BDB002820.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002820/BDB002820.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002820/BDB002820.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002820/BDB002820.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45690 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1