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BDBM736476

E3L037146
Internal ID: BDB037146
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB037146/BDB037146.sdf
Basic Properties
Compound ID
E3L037146
Internal ID
BDB037146
Molecular formula
C19H18N2O7S2
Molecular weight
450.494000
Exact mass
450.055543
XLogP
3.0799
TPSA
113.0500
HBA / HBD
9 / 1
Rotatable bonds
8
Heavy atoms / rings
30 / 3
Activity summary
IC50 unknown 33.00000000 nM
1 activity record(s) imported
InChIKey
GEEJYGRTOGZQDW-UHFFFAOYSA-N
SMILES
COc1cc(C(=O)NS(=O)(=O)c2c(OC)cccc2OC)ccc1Oc1nccs1
Aliases
BDBM736476 (preferred) N-((2,6-dimethoxyphenyl)sulfonyl)-3-methoxy-4-(thiazol-2-yloxy)benzamide (source_name) BDBM736476 (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:BDBM736476 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM736476 Open - 10.7270/Q2TQ664V
PubChem CID172322810 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(C(=O)NS(=O)(=O)c2c(OC)cccc2OC)ccc1Oc1nccs1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037146/BDB037146.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037146/BDB037146.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037146/BDB037146.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037146/BDB037146.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037146/BDB037146.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM736476 IC50 33 nM High DOI: 10.7270/Q2TQ664V 1