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BDBM50234942

E3L049196
Internal ID: BDB049196
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB049196/BDB049196.sdf
Basic Properties
Compound ID
E3L049196
Internal ID
BDB049196
Molecular formula
C6H8ClN3O
Molecular weight
173.603000
Exact mass
173.035590
XLogP
0.4754
TPSA
46.9200
HBA / HBD
3 / 1
Rotatable bonds
1
Heavy atoms / rings
11 / 1
Activity summary
IC50 unknown 19953.00000000 nM
2 activity record(s) imported
InChIKey
ACZYSEPOODWZET-UHFFFAOYSA-N
SMILES
CNc1cnn(C)c(=O)c1Cl
Aliases
BDBM50234942 (preferred) 4-Chloro-2-methyl-5-(methylamino)-2,3-dihydropyridazin-3-one (source_name) BDBM50234942 (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:BDBM50234942 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50234942 Open - 10.1021/acs.jmedchem.6b01566; 10.1021/acs.jmedchem.0c00075 PMID: 28002667; 32410449
PubChem CID10631053 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNc1cnn(C)c(=O)c1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049196/BDB049196.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049196/BDB049196.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049196/BDB049196.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049196/BDB049196.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049196/BDB049196.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50234942 IC50 19953 nM Low DOI: 10.1021/acs.jmedchem.0c00075
PMID: 32410449 		1
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50234942 IC50 19953 nM Low DOI: 10.1021/acs.jmedchem.6b01566
PMID: 28002667 		1