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BDBM722738

E3L035939
Internal ID: BDB035939
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB035939/BDB035939.sdf
Basic Properties
Compound ID
E3L035939
Internal ID
BDB035939
Molecular formula
C21H18N2O6S2
Molecular weight
458.517000
Exact mass
458.060628
XLogP
4.3092
TPSA
99.8900
HBA / HBD
8 / 1
Rotatable bonds
6
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 46.00000000 nM
1 activity record(s) imported
InChIKey
CQZALVPODJZJJW-UHFFFAOYSA-N
SMILES
COc1cccc(OC)c1S(=O)(=O)Nc1noc2cc(-c3cccs3)c3c(c12)OCC3
Aliases
BDBM722738 (preferred) 2,6-dimethoxy-N-(4-thiophen-2-yl-2,3-dihydrofuro[2,3-e][1,2]benzoxazol-8-yl)benzenesulfonamide (source_name) BDBM722738 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q92794 KAT6A;MOZ;MYST3;RUNXBP2;ZNF220
Histone acetyltransferase KAT6A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM722738 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM722738 Open - 10.7270/Q2348QZ6
PubChem CID170064809 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(OC)c1S(=O)(=O)Nc1noc2cc(-c3cccs3)c3c(c12)OCC3 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035939/BDB035939.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035939/BDB035939.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035939/BDB035939.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035939/BDB035939.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035939/BDB035939.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM722738 IC50 46 nM High DOI: 10.7270/Q2348QZ6 1