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BDBM722788

E3L035989
Internal ID: BDB035989
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB035989/BDB035989.sdf
Basic Properties
Compound ID
E3L035989
Internal ID
BDB035989
Molecular formula
C23H22N4O5S
Molecular weight
466.519000
Exact mass
466.131091
XLogP
3.6943
TPSA
108.4800
HBA / HBD
7 / 1
Rotatable bonds
7
Heavy atoms / rings
33 / 6
Activity summary
IC50 unknown 10.00000000 nM
1 activity record(s) imported
InChIKey
RIQNMULADODJKK-UHFFFAOYSA-N
SMILES
COc1cc(C2CC2)ccc1S(=O)(=O)Nc1noc2cc(Cn3cccn3)c3c(c12)OCC3
Aliases
BDBM722788 (preferred) N-(4-((1H-pyrazol-1-yl)methyl)-2,3-dihydrobenzofuro[7,6-d]isoxazol-8-yl)-4-cyclopropyl-2-methoxybenzenesulfonamide (source_name) BDBM722788 (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:BDBM722788 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM722788 Open - 10.7270/Q2348QZ6
PubChem CID168942514 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(C2CC2)ccc1S(=O)(=O)Nc1noc2cc(Cn3cccn3)c3c(c12)OCC3 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035989/BDB035989.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035989/BDB035989.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035989/BDB035989.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035989/BDB035989.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035989/BDB035989.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM722788 IC50 10 nM Very high DOI: 10.7270/Q2348QZ6 1