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BDBM736549

E3L037217
Internal ID: BDB037217
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB037217/BDB037217.sdf
Basic Properties
Compound ID
E3L037217
Internal ID
BDB037217
Molecular formula
C18H19N5O6S
Molecular weight
433.446000
Exact mass
433.105604
XLogP
0.8659
TPSA
134.5300
HBA / HBD
9 / 1
Rotatable bonds
8
Heavy atoms / rings
30 / 3
Activity summary
IC50 unknown 30.00000000 nM
1 activity record(s) imported
InChIKey
YBGSWAPANMCGBI-UHFFFAOYSA-N
SMILES
COc1cccc(OC)c1S(=O)(=O)NC(=O)c1ncc(Cn2cccn2)c(OC)n1
Aliases
BDBM736549 (preferred) 5-((1H-pyrazol-1-yl)methyl)-N-((2,6-dimethoxyphenyl)sulfonyl)-4-methoxypyrimidine-2-carboxamide (source_name) BDBM736549 (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:BDBM736549 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM736549 Open - 10.7270/Q2TQ664V
PubChem CID172322962 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)c1ncc(Cn2cccn2)c(OC)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037217/BDB037217.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037217/BDB037217.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037217/BDB037217.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037217/BDB037217.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037217/BDB037217.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM736549 IC50 30 nM High DOI: 10.7270/Q2TQ664V 1