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BDBM736538

E3L037206
Internal ID: BDB037206
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB037206/BDB037206.sdf
Basic Properties
Compound ID
E3L037206
Internal ID
BDB037206
Molecular formula
C19H21N5O5S
Molecular weight
431.474000
Exact mass
431.126340
XLogP
2.1029
TPSA
128.4200
HBA / HBD
8 / 2
Rotatable bonds
8
Heavy atoms / rings
30 / 3
Activity summary
IC50 unknown 115.00000000 nM
1 activity record(s) imported
InChIKey
AQSWAEOQKLDMOD-UHFFFAOYSA-N
SMILES
COc1ccc(S(=N)(=O)NC(=O)c2ccc(Cn3cccn3)c(OC)n2)c(OC)c1
Aliases
BDBM736538 (preferred) 5-((1H-pyrazol-1-yl)methyl)-N-(2,4-dimethoxyphenylsulfonimidoyl)-6-methoxypicolinamide (source_name) BDBM736538 (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:BDBM736538 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM736538 Open - 10.7270/Q2TQ664V
PubChem CID176312536 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(S(=N)(=O)NC(=O)c2ccc(Cn3cccn3)c(OC)n2)c(OC)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037206/BDB037206.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037206/BDB037206.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037206/BDB037206.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037206/BDB037206.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037206/BDB037206.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM736538 IC50 115 nM Moderate DOI: 10.7270/Q2TQ664V 1