< Back to small molecule database

BDBM662982

E3L033559
Internal ID: BDB033559
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB033559/BDB033559.sdf
Basic Properties
Compound ID
E3L033559
Internal ID
BDB033559
Molecular formula
C19H13F5N4O5S
Molecular weight
504.393000
Exact mass
504.052682
XLogP
4.3734
TPSA
108.4800
HBA / HBD
7 / 1
Rotatable bonds
8
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
YFTLMRWQCPYQRE-UHFFFAOYSA-N
SMILES
O=S(=O)(Nc1noc2cc(Cn3cccn3)cc(OC(F)F)c12)c1ccccc1OC(F)(F)F
Aliases
BDBM662982 (preferred) Synthesis of N-(6-((1H-pyrazol-1-yl)methyl)-4-(difluoromethoxy)benzo[d]isoxazol-3-yl)-2-(trifluoromethoxy)benzenesulfonamide (source_name) BDBM662982 (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:BDBM662982 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM662982 Open - 10.7270/Q20C512M
PubChem CID171417591 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=S(=O)(Nc1noc2cc(Cn3cccn3)cc(OC(F)F)c12)c1ccccc1OC(F)(F)F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033559/BDB033559.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033559/BDB033559.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033559/BDB033559.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033559/BDB033559.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033559/BDB033559.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM662982 IC50 550 nM Moderate DOI: 10.7270/Q20C512M 1