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BDBM50234936

E3L049190
Internal ID: BDB049190
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB049190/BDB049190.sdf
Basic Properties
Compound ID
E3L049190
Internal ID
BDB049190
Molecular formula
C11H12ClN3OS
Molecular weight
269.757000
Exact mass
269.038961
XLogP
2.4157
TPSA
46.9200
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
17 / 2
Activity summary
IC50 unknown 6310.00000000 nM
1 activity record(s) imported
InChIKey
UTXFLBKLCRBXBW-UHFFFAOYSA-N
SMILES
Cc1ccsc1CNc1cnn(C)c(=O)c1Cl
Aliases
BDBM50234936 (preferred) 4-Chloro-2-methyl-5-{[(3-methylthiophen-2-yl)methyl]amino}-2,3-dihydropyridazin-3-one (source_name) BDBM50234936 (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:BDBM50234936 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50234936 Open - 10.1021/acs.jmedchem.6b01566 PMID: 28002667
PubChem CID45882522 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccsc1CNc1cnn(C)c(=O)c1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049190/BDB049190.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049190/BDB049190.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049190/BDB049190.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049190/BDB049190.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049190/BDB049190.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50234936 IC50 6310 nM Low DOI: 10.1021/acs.jmedchem.6b01566
PMID: 28002667 		1