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BDBM663035

E3L033612
Internal ID: BDB033612
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB033612/BDB033612.sdf
Basic Properties
Compound ID
E3L033612
Internal ID
BDB033612
Molecular formula
C18H15N3O6S2
Molecular weight
433.467000
Exact mass
433.040227
XLogP
3.8946
TPSA
112.7800
HBA / HBD
9 / 1
Rotatable bonds
7
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 5.00000000 nM
1 activity record(s) imported
InChIKey
HCMUQJNMIXMGML-UHFFFAOYSA-N
SMILES
COc1ccccc1S(=O)(=O)Nc1noc2cc(Oc3nccs3)cc(OC)c12
Aliases
BDBM663035 (preferred) Synthesis of 2-methoxy-N-(4-methoxy-6-(thiazol-2-yloxy)benzo[d]isoxazol-3-yl)benzenesulfonamide (source_name) BDBM663035 (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:BDBM663035 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM663035 Open - 10.7270/Q20C512M
PubChem CID169860370 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1S(=O)(=O)Nc1noc2cc(Oc3nccs3)cc(OC)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033612/BDB033612.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033612/BDB033612.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033612/BDB033612.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033612/BDB033612.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033612/BDB033612.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM663035 IC50 5 nM Very high DOI: 10.7270/Q20C512M 1