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BDBM663019

E3L033596
Internal ID: BDB033596
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB033596/BDB033596.sdf
Basic Properties
Compound ID
E3L033596
Internal ID
BDB033596
Molecular formula
C20H18F3N5O6S
Molecular weight
513.454000
Exact mass
513.092989
XLogP
3.3345
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
TZPXBNKLBCUPSD-UHFFFAOYSA-N
SMILES
COc1cc(C)nc(OC)c1S(=O)(=O)Nc1noc2cc(Cn3cccn3)c(F)c(OC(F)F)c12
Aliases
BDBM663019 (preferred) Synthesis of N-(6-((1H-pyrazol-1-yl)methyl)-4-(difluoromethoxy)-5-fluorobenzo[d]isoxazol-3-yl)-2,4-dimethoxy-6-methylpyridine-3-sulfonamide (source_name) BDBM663019 (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:BDBM663019 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM663019 Open - 10.7270/Q20C512M
PubChem CID171417515 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(C)nc(OC)c1S(=O)(=O)Nc1noc2cc(Cn3cccn3)c(F)c(OC(F)F)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033596/BDB033596.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033596/BDB033596.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033596/BDB033596.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033596/BDB033596.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033596/BDB033596.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM663019 IC50 55 nM High DOI: 10.7270/Q20C512M 1