< Back to small molecule database

4-Chloro-5-(4-fluoroanilino)-2-methylpyridazin-3-one

E3L061052
Internal ID: BDB061052
Activity data available Local docking-ready structure
Dock with Q12830
Structure
/e3_file/ligand_db/generated/BDB061052/BDB061052.sdf
Basic Properties
Compound ID
E3L061052
Internal ID
BDB061052
Molecular formula
C11H9ClFN3O
Molecular weight
253.664000
Exact mass
253.041818
XLogP
2.3164
TPSA
46.9200
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
17 / 2
Activity summary
IC50 unknown 700.00000000 nM
1 activity record(s) imported
InChIKey
ZMOKGCAFEOMLSC-UHFFFAOYSA-N
SMILES
Cn1ncc(Nc2ccc(F)cc2)c(Cl)c1=O
Aliases
BDBM50573188 (preferred) 4-Chloro-5-(4-fluoroanilino)-2-methylpyridazin-3-one (source_name) BDBM50573188 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q12830 BPTF;FAC1;FALZ
Nucleosome-remodeling factor subunit BPTF		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50573188 medium
; target=Nucleosome-remodeling factor subunit BPTF
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50573188 Open - 10.1021/acs.jmedchem.1c01294 PMID: 34515477
PubChem CID164618404 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1ncc(Nc2ccc(F)cc2)c(Cl)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061052/BDB061052.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061052/BDB061052.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061052/BDB061052.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061052/BDB061052.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061052/BDB061052.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Nucleosome-remodeling factor subunit BPTF
Q12830
E3 ligase component 		BindingDB:BDBM50573188 IC50 700 nM Moderate DOI: 10.1021/acs.jmedchem.1c01294
PMID: 34515477 		1