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BDBM722777

E3L035978
Internal ID: BDB035978
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB035978/BDB035978.sdf
Basic Properties
Compound ID
E3L035978
Internal ID
BDB035978
Molecular formula
C22H19N3O6S
Molecular weight
453.476000
Exact mass
453.099456
XLogP
3.6427
TPSA
112.7800
HBA / HBD
8 / 1
Rotatable bonds
6
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 158.00000000 nM
1 activity record(s) imported
InChIKey
DHLGMUIGVNESNI-UHFFFAOYSA-N
SMILES
COc1cccc(OC)c1S(=O)(=O)Nc1noc2cc(-c3cccnc3)c3c(c12)OCC3
Aliases
BDBM722777 (preferred) 2,6-dimethoxy-N-(4-pyridin-3-yl-2,3-dihydrofuro[2,3-e][1,2]benzoxazol-8-yl)benzenesulfonamide (source_name) BDBM722777 (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:BDBM722777 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM722777 Open - 10.7270/Q2348QZ6
PubChem CID168942413 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(OC)c1S(=O)(=O)Nc1noc2cc(-c3cccnc3)c3c(c12)OCC3 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035978/BDB035978.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035978/BDB035978.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035978/BDB035978.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035978/BDB035978.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035978/BDB035978.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM722777 IC50 158 nM Moderate DOI: 10.7270/Q2348QZ6 1