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BDBM662979

E3L033556
Internal ID: BDB033556
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB033556/BDB033556.sdf
Basic Properties
Compound ID
E3L033556
Internal ID
BDB033556
Molecular formula
C21H19F3N4O6S
Molecular weight
512.466000
Exact mass
512.097740
XLogP
3.8317
TPSA
117.7100
HBA / HBD
8 / 1
Rotatable bonds
9
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 55.00000000 nM
1 activity record(s) imported
InChIKey
PAMWUDQMIBTCBB-UHFFFAOYSA-N
SMILES
COc1cccc(OC)c1S(=O)(=O)Nc1noc2cc(Cn3cccn3)cc(OCC(F)(F)F)c12
Aliases
BDBM662979 (preferred) Synthesis of N-(6-((1H-pyrazol-1-yl)methyl)-4-(2,2,2-trifluoroethoxy)benzo[d]isoxazol-3-yl)-2,6-dimethoxybenzenesulfonamide (source_name) BDBM662979 (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:BDBM662979 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM662979 Open - 10.7270/Q20C512M
PubChem CID169859983 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(OC)c1S(=O)(=O)Nc1noc2cc(Cn3cccn3)cc(OCC(F)(F)F)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033556/BDB033556.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033556/BDB033556.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033556/BDB033556.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033556/BDB033556.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033556/BDB033556.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM662979 IC50 55 nM High DOI: 10.7270/Q20C512M 1