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BDBM722781

E3L035982
Internal ID: BDB035982
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB035982/BDB035982.sdf
Basic Properties
Compound ID
E3L035982
Internal ID
BDB035982
Molecular formula
C22H20N4O6S
Molecular weight
468.491000
Exact mass
468.110355
XLogP
3.9452
TPSA
121.6200
HBA / HBD
8 / 1
Rotatable bonds
7
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 21.00000000 nM
1 activity record(s) imported
InChIKey
RSLHVTFOZWAYPZ-UHFFFAOYSA-N
SMILES
COc1cccc(OC)c1S(=O)(=O)Nc1noc2cc(Cn3cccn3)c3cc(C)oc3c12
Aliases
BDBM722781 (preferred) 2,6-dimethoxy-N-[2-methyl-4-(pyrazol-1-ylmethyl)furo[2,3-e][1,2]benzoxazol-8-yl]benzenesulfonamide (source_name) BDBM722781 (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:BDBM722781 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM722781 Open - 10.7270/Q2348QZ6
PubChem CID168942384 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(OC)c1S(=O)(=O)Nc1noc2cc(Cn3cccn3)c3cc(C)oc3c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035982/BDB035982.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035982/BDB035982.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035982/BDB035982.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035982/BDB035982.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035982/BDB035982.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM722781 IC50 21 nM High DOI: 10.7270/Q2348QZ6 1