< Back to small molecule database

BDBM722787

E3L035988
Internal ID: BDB035988
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB035988/BDB035988.sdf
Basic Properties
Compound ID
E3L035988
Internal ID
BDB035988
Molecular formula
C22H20N4O6S
Molecular weight
468.491000
Exact mass
468.110355
XLogP
2.7518
TPSA
117.7100
HBA / HBD
8 / 1
Rotatable bonds
6
Heavy atoms / rings
33 / 6
Activity summary
IC50 unknown 2.70000000 nM
2 activity record(s) imported
InChIKey
NYJFPMZEYINAAC-UHFFFAOYSA-N
SMILES
COc1cc2c(cc1S(=O)(=O)Nc1noc3cc(Cn4cccn4)c4c(c13)OCC4)OCC2
Aliases
BDBM722787 (preferred) N-(4-((1H-pyrazol-1-yl)methyl)-2,3-dihydrobenzofuro[7,6-d]isoxazol-8-yl)-6-methoxy-2,3-dihydrobenzofuran-7-sulfonamide (source_name) BDBM722787 (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:BDBM722787 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM722787 Open - 10.7270/Q2348QZ6; 10.7270/Q23201D1
PubChem CID167459622 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2c(cc1S(=O)(=O)Nc1noc3cc(Cn4cccn4)c4c(c13)OCC4)OCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035988/BDB035988.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035988/BDB035988.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035988/BDB035988.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035988/BDB035988.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035988/BDB035988.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM722787 IC50 10 nM Very high DOI: 10.7270/Q2348QZ6 1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM722787 IC50 2.7 nM Very high DOI: 10.7270/Q23201D1 1