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N-(1,4-dimethyl-2-oxoquinolin-7-yl)methanesulfonamide

E3L046781
Internal ID: BDB046781
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB046781/BDB046781.sdf
Basic Properties
Compound ID
E3L046781
Internal ID
BDB046781
Molecular formula
C12H14N2O3S
Molecular weight
266.322000
Exact mass
266.072513
XLogP
1.2184
TPSA
68.1700
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
18 / 2
Activity summary
Kd unknown 20980.00000000 nM
1 activity record(s) imported
InChIKey
LJTKZAIXTKZSBU-UHFFFAOYSA-N
SMILES
Cc1cc(=O)n(C)c2cc(NS(C)(=O)=O)ccc12
Aliases
BDBM50150060 (preferred) N-(1,4-dimethyl-2-oxoquinolin-7-yl)methanesulfonamide (source_name) BDBM50150060 (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:BDBM50150060 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50150060 Open - 10.1021/acs.jmedchem.5b01719 PMID: 26731131
PubChem CID105539873 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(=O)n(C)c2cc(NS(C)(=O)=O)ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046781/BDB046781.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046781/BDB046781.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046781/BDB046781.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046781/BDB046781.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046781/BDB046781.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50150060 Kd 20980 nM Low DOI: 10.1021/acs.jmedchem.5b01719
PMID: 26731131 		1