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BDBM663028

E3L033605
Internal ID: BDB033605
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB033605/BDB033605.sdf
Basic Properties
Compound ID
E3L033605
Internal ID
BDB033605
Molecular formula
C22H20FN5O6S
Molecular weight
501.496000
Exact mass
501.111833
XLogP
2.9628
TPSA
130.6000
HBA / HBD
9 / 1
Rotatable bonds
9
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 55.00000000 nM
1 activity record(s) imported
InChIKey
SFIZLCLFCQEVKY-UHFFFAOYSA-N
SMILES
CC#Cc1cc(OC)c(S(=O)(=O)Nc2noc3cc(Cn4cccn4)cc(OCF)c23)c(OC)n1
Aliases
BDBM663028 (preferred) Synthesis of N-(6-((1H-pyrazol-1-yl)methyl)-4-(fluoromethoxy)benzo[d] isoxazol-3-yl)-2,4-dimethoxy-6-(prop-1-yn-1-yl)pyridine-3-sulfonamide (source_name) BDBM663028 (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:BDBM663028 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM663028 Open - 10.7270/Q20C512M
PubChem CID169860314 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC#Cc1cc(OC)c(S(=O)(=O)Nc2noc3cc(Cn4cccn4)cc(OCF)c23)c(OC)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033605/BDB033605.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033605/BDB033605.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033605/BDB033605.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033605/BDB033605.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033605/BDB033605.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM663028 IC50 55 nM High DOI: 10.7270/Q20C512M 1