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BDBM736606

E3L037272
Internal ID: BDB037272
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB037272/BDB037272.sdf
Basic Properties
Compound ID
E3L037272
Internal ID
BDB037272
Molecular formula
C21H21N3O5S
Molecular weight
427.482000
Exact mass
427.120192
XLogP
2.3821
TPSA
99.5200
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 13.00000000 nM
1 activity record(s) imported
InChIKey
BRSMHZJDQZZTIP-UHFFFAOYSA-N
SMILES
COc1cc(C(=O)NS(=O)(=O)c2cccc3c2OC(C)C3)ccc1Cn1cccn1
Aliases
BDBM736606 (preferred) 4-((1H-pyrazol-1-yl)methyl)-3-methoxy-N-((2-methyl-2,3-dihydrobenzofuran-7-yl)sulfonyl)benzamide (source_name) BDBM736606 (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:BDBM736606 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM736606 Open - 10.7270/Q2TQ664V
PubChem CID172322808 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(C(=O)NS(=O)(=O)c2cccc3c2OC(C)C3)ccc1Cn1cccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037272/BDB037272.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037272/BDB037272.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037272/BDB037272.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037272/BDB037272.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037272/BDB037272.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM736606 IC50 13 nM High DOI: 10.7270/Q2TQ664V 1