< Back to small molecule database

BDBM736475

E3L037145
Internal ID: BDB037145
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB037145/BDB037145.sdf
Basic Properties
Compound ID
E3L037145
Internal ID
BDB037145
Molecular formula
C20H20N2O7S2
Molecular weight
464.521000
Exact mass
464.071193
XLogP
2.8666
TPSA
113.0500
HBA / HBD
9 / 1
Rotatable bonds
9
Heavy atoms / rings
31 / 3
Activity summary
IC50 unknown 177.00000000 nM
1 activity record(s) imported
InChIKey
HNYKMFCURHBEJS-UHFFFAOYSA-N
SMILES
COc1cc(C(=O)NS(=O)(=O)c2c(OC)cccc2OC)ccc1COc1nccs1
Aliases
BDBM736475 (preferred) N-((2,6-dimethoxyphenyl)sulfonyl)-3-methoxy-4-((thiazol-2-yloxy)methyl)benzamide (source_name) BDBM736475 (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:BDBM736475 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM736475 Open - 10.7270/Q2TQ664V
PubChem CID172323043 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)ccc1COc1nccs1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037145/BDB037145.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037145/BDB037145.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037145/BDB037145.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037145/BDB037145.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037145/BDB037145.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM736475 IC50 177 nM Moderate DOI: 10.7270/Q2TQ664V 1