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BDBM736498

E3L037166
Internal ID: BDB037166
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB037166/BDB037166.sdf
Basic Properties
Compound ID
E3L037166
Internal ID
BDB037166
Molecular formula
C19H20N4O5S
Molecular weight
416.459000
Exact mass
416.115441
XLogP
1.7707
TPSA
112.4100
HBA / HBD
7 / 1
Rotatable bonds
7
Heavy atoms / rings
29 / 3
Activity summary
IC50 unknown 71.00000000 nM
1 activity record(s) imported
InChIKey
MOBWLXLBBHWZHA-UHFFFAOYSA-N
SMILES
COc1cccc(OC)c1S(=O)(=O)NC(=O)c1ccc(Cn2cccn2)c(C)n1
Aliases
BDBM736498 (preferred) 5-((1H-pyrazol-1-yl)methyl)-N-((2,6-dimethoxyphenyl)sulfonyl)-6-methylpicolinamide (source_name) BDBM736498 (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:BDBM736498 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM736498 Open - 10.7270/Q2TQ664V
PubChem CID172322959 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(OC)c1S(=O)(=O)NC(=O)c1ccc(Cn2cccn2)c(C)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037166/BDB037166.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037166/BDB037166.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037166/BDB037166.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037166/BDB037166.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037166/BDB037166.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM736498 IC50 71 nM High DOI: 10.7270/Q2TQ664V 1