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BDBM722749

E3L035950
Internal ID: BDB035950
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB035950/BDB035950.sdf
Basic Properties
Compound ID
E3L035950
Internal ID
BDB035950
Molecular formula
C19H20N2O7S
Molecular weight
420.443000
Exact mass
420.099122
XLogP
2.7271
TPSA
109.1200
HBA / HBD
8 / 1
Rotatable bonds
7
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 31.00000000 nM
1 activity record(s) imported
InChIKey
OPSUFTPXBZURNR-UHFFFAOYSA-N
SMILES
COCc1cc2onc(NS(=O)(=O)c3c(OC)cccc3OC)c2c2c1CCO2
Aliases
BDBM722749 (preferred) 2,6-dimethoxy-N-[4-(methoxymethyl)-2,3-dihydrofuro[2,3-e][1,2]benzoxazol-8-yl]benzenesulfonamide (source_name) BDBM722749 (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:BDBM722749 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM722749 Open - 10.7270/Q2348QZ6
PubChem CID170064861 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCc1cc2onc(NS(=O)(=O)c3c(OC)cccc3OC)c2c2c1CCO2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035950/BDB035950.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035950/BDB035950.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035950/BDB035950.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035950/BDB035950.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035950/BDB035950.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM722749 IC50 31 nM High DOI: 10.7270/Q2348QZ6 1