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BDBM653612

E3L032589
Internal ID: BDB032589
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB032589/BDB032589.sdf
Basic Properties
Compound ID
E3L032589
Internal ID
BDB032589
Molecular formula
C16H11F3N2O4S
Molecular weight
384.335000
Exact mass
384.039162
XLogP
4.0410
TPSA
81.4300
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
26 / 3
Activity summary
IC50 unknown 14260.00000000 nM
2 activity record(s) imported
InChIKey
WNMFMYCZOCTATF-UHFFFAOYSA-N
SMILES
O=S(=O)(Nc1cc(-c2ccccc2)on1)c1cccc(OC(F)(F)F)c1
Aliases
BDBM653612 (preferred) N-(5-phenylisoxazol-3-yl)-3-(trifluoromethoxy) benzenesulfonamide (source_name) BDBM653612 (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:BDBM653612 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM653612 Open - 10.7270/Q2C82DCF; 10.7270/Q2GH9P8D
PubChem CID161553894 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=S(=O)(Nc1cc(-c2ccccc2)on1)c1cccc(OC(F)(F)F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032589/BDB032589.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032589/BDB032589.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032589/BDB032589.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032589/BDB032589.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032589/BDB032589.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM653612 IC50 14260 nM Low DOI: 10.7270/Q2GH9P8D 1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM653612 IC50 14260 nM Low DOI: 10.7270/Q2C82DCF 1