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BDBM736554

E3L037222
Internal ID: BDB037222
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB037222/BDB037222.sdf
Basic Properties
Compound ID
E3L037222
Internal ID
BDB037222
Molecular formula
C23H26N4O5S
Molecular weight
470.551000
Exact mass
470.162391
XLogP
2.6861
TPSA
112.4100
HBA / HBD
7 / 1
Rotatable bonds
6
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 5.00000000 nM
1 activity record(s) imported
InChIKey
MEFRNEHNJKLTKQ-UHFFFAOYSA-N
SMILES
COc1nc(C(=O)NS(=O)(=O)c2cc(C(C)(C)C)cc3c2OCC3)ccc1Cn1cccn1
Aliases
BDBM736554 (preferred) 5-((1H-pyrazol-1-yl)methyl)-N-((5-(tert-butyl)-2,3-dihydrobenzofuran-7-yl)sulfonyl)-6-methoxypicolinamide (source_name) BDBM736554 (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:BDBM736554 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM736554 Open - 10.7270/Q2TQ664V
PubChem CID172322830 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1nc(C(=O)NS(=O)(=O)c2cc(C(C)(C)C)cc3c2OCC3)ccc1Cn1cccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037222/BDB037222.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037222/BDB037222.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037222/BDB037222.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037222/BDB037222.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037222/BDB037222.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM736554 IC50 5 nM Very high DOI: 10.7270/Q2TQ664V 1