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BDBM50234934

E3L049188
Internal ID: BDB049188
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB049188/BDB049188.sdf
Basic Properties
Compound ID
E3L049188
Internal ID
BDB049188
Molecular formula
C12H12ClN3O
Molecular weight
249.701000
Exact mass
249.066890
XLogP
2.0458
TPSA
46.9200
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
17 / 2
Activity summary
IC50 unknown 12589.00000000 nM
2 activity record(s) imported
InChIKey
JATQFCGMMLNIJW-UHFFFAOYSA-N
SMILES
Cn1ncc(NCc2ccccc2)c(Cl)c1=O
Aliases
BDBM50234934 (preferred) 5-(Benzylamino)-4-chloro-2-methyl-2,3-dihydropyridazin-3-one (source_name) BDBM50234934 (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:BDBM50234934 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50234934 Open - 10.1021/acs.jmedchem.6b01566; 10.1021/acs.jmedchem.0c00075 PMID: 28002667; 32410449
PubChem CID13169715 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1ncc(NCc2ccccc2)c(Cl)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049188/BDB049188.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049188/BDB049188.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049188/BDB049188.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049188/BDB049188.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049188/BDB049188.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50234934 IC50 12589 nM Low DOI: 10.1021/acs.jmedchem.0c00075
PMID: 32410449 		1
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50234934 IC50 12589 nM Low DOI: 10.1021/acs.jmedchem.6b01566
PMID: 28002667 		1