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BDBM50234933

E3L049187
Internal ID: BDB049187
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB049187/BDB049187.sdf
Basic Properties
Compound ID
E3L049187
Internal ID
BDB049187
Molecular formula
C12H11ClFN3O
Molecular weight
267.691000
Exact mass
267.057468
XLogP
2.1849
TPSA
46.9200
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
18 / 2
Activity summary
IC50 unknown 15849.00000000 nM
1 activity record(s) imported
InChIKey
ADXCIGXMTGZCKB-UHFFFAOYSA-N
SMILES
Cn1ncc(NCc2ccc(F)cc2)c(Cl)c1=O
Aliases
BDBM50234933 (preferred) 4-Chloro-5-{[(4-fluorophenyl)methyl]amino}-2-methyl-2,3-dihydropyridazin-3-one (source_name) BDBM50234933 (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:BDBM50234933 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50234933 Open - 10.1021/acs.jmedchem.6b01566 PMID: 28002667
PubChem CID33287028 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1ncc(NCc2ccc(F)cc2)c(Cl)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049187/BDB049187.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049187/BDB049187.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049187/BDB049187.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049187/BDB049187.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049187/BDB049187.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50234933 IC50 15849 nM Low DOI: 10.1021/acs.jmedchem.6b01566
PMID: 28002667 		1