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BDBM707001

E3L035053
Internal ID: BDB035053
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB035053/BDB035053.sdf
Basic Properties
Compound ID
E3L035053
Internal ID
BDB035053
Molecular formula
C23H25N5O6S
Molecular weight
499.549000
Exact mass
499.152555
XLogP
2.7272
TPSA
120.9500
HBA / HBD
9 / 1
Rotatable bonds
8
Heavy atoms / rings
35 / 5
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
OQTIRVDTSMIQIG-UHFFFAOYSA-N
SMILES
COc1ccc(N2CCOCC2)cc1S(=O)(=O)Nc1noc2cc(Cn3cccn3)cc(OC)c12
Aliases
BDBM707001 (preferred) 2-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-5-morpholin-4-ylbenzenesulfonamide (source_name) BDBM707001 (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:BDBM707001 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM707001 Open - 10.7270/Q2JD529G
PubChem CID167300959 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(N2CCOCC2)cc1S(=O)(=O)Nc1noc2cc(Cn3cccn3)cc(OC)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035053/BDB035053.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035053/BDB035053.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035053/BDB035053.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035053/BDB035053.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035053/BDB035053.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM707001 IC50 <100 nM High DOI: 10.7270/Q2JD529G 1