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4-Chloro-2-methyl-5-(propan-2-ylamino)pyridazin-3-one

E3L049195
Internal ID: BDB049195
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB049195/BDB049195.sdf
Basic Properties
Compound ID
E3L049195
Internal ID
BDB049195
Molecular formula
C8H12ClN3O
Molecular weight
201.657000
Exact mass
201.066890
XLogP
1.2540
TPSA
46.9200
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
13 / 1
Activity summary
IC50 unknown 31623.00000000 nM
1 activity record(s) imported
InChIKey
ZBGVMZCTTBBSOI-UHFFFAOYSA-N
SMILES
CC(C)Nc1cnn(C)c(=O)c1Cl
Aliases
BDBM50234941 (preferred) 4-Chloro-2-methyl-5-(propan-2-ylamino)pyridazin-3-one (source_name) BDBM50234941 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q92831 KAT2B;PCAF
Histone acetyltransferase KAT2B		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50234941 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50234941 Open - 10.1021/acs.jmedchem.6b01566 PMID: 28002667
PubChem CID115579930 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)Nc1cnn(C)c(=O)c1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049195/BDB049195.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049195/BDB049195.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049195/BDB049195.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049195/BDB049195.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049195/BDB049195.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50234941 IC50 31623 nM Low DOI: 10.1021/acs.jmedchem.6b01566
PMID: 28002667 		1