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4-Chloro-2-methyl-5-(phenylamino)pyridazin-3(2H)-one

E3L049178
Internal ID: BDB049178
Activity data available Local docking-ready structure
Dock with Q12830 Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB049178/BDB049178.sdf
Basic Properties
Compound ID
E3L049178
Internal ID
BDB049178
Molecular formula
C11H10ClN3O
Molecular weight
235.674000
Exact mass
235.051240
XLogP
2.1773
TPSA
46.9200
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
16 / 2
Activity summary
IC50 unknown 950.00000000 nM
2 activity record(s) imported
InChIKey
DWVFDRCVLQRHME-UHFFFAOYSA-N
SMILES
Cn1ncc(Nc2ccccc2)c(Cl)c1=O
Aliases
BDBM50234924 (preferred) 4-Chloro-2-methyl-5-(phenylamino)pyridazin-3(2H)-one (source_name) BDBM50234924 (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:BDBM50234924 medium
; target=Nucleosome-remodeling factor subunit BPTF
Q92831 KAT2B;PCAF
Histone acetyltransferase KAT2B		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50234924 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50234924 Open - 10.1021/acs.jmedchem.1c01294; 10.1021/acs.jmedchem.6b01566 PMID: 34515477; 28002667
PubChem CID137634095 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1ncc(Nc2ccccc2)c(Cl)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049178/BDB049178.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049178/BDB049178.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049178/BDB049178.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049178/BDB049178.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049178/BDB049178.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50234924 IC50 10000 nM Low DOI: 10.1021/acs.jmedchem.6b01566
PMID: 28002667 		1
Nucleosome-remodeling factor subunit BPTF
Q12830
E3 ligase component 		BindingDB:BDBM50234924 IC50 950 nM Moderate DOI: 10.1021/acs.jmedchem.1c01294
PMID: 34515477 		1