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BDBM653620

E3L032597
Internal ID: BDB032597
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB032597/BDB032597.sdf
Basic Properties
Compound ID
E3L032597
Internal ID
BDB032597
Molecular formula
C18H18N2O4S
Molecular weight
358.419000
Exact mass
358.098728
XLogP
3.7134
TPSA
81.4300
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 4209.00000000 nM
2 activity record(s) imported
InChIKey
CBYGFXQJWDDHSS-UHFFFAOYSA-N
SMILES
CCc1ccc(OC)c(S(=O)(=O)Nc2cc(-c3ccccc3)on2)c1
Aliases
BDBM653620 (preferred) 5-ethyl-2-methoxy-N-(5-phenylisoxazol-3-yl)benzenesulfonamide (source_name) BDBM653620 (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:BDBM653620 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM653620 Open - 10.7270/Q2C82DCF; 10.7270/Q2GH9P8D
PubChem CID153381051 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1ccc(OC)c(S(=O)(=O)Nc2cc(-c3ccccc3)on2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032597/BDB032597.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032597/BDB032597.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032597/BDB032597.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032597/BDB032597.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032597/BDB032597.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM653620 IC50 4209 nM Low DOI: 10.7270/Q2C82DCF 1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM653620 IC50 4209 nM Low DOI: 10.7270/Q2GH9P8D 1