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BDBM736537

E3L037205
Internal ID: BDB037205
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB037205/BDB037205.sdf
Basic Properties
Compound ID
E3L037205
Internal ID
BDB037205
Molecular formula
C22H25N5O5S
Molecular weight
471.539000
Exact mass
471.157640
XLogP
3.0256
TPSA
128.4200
HBA / HBD
8 / 2
Rotatable bonds
9
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 38.00000000 nM
1 activity record(s) imported
InChIKey
YQJDUEYMSBOHIV-UHFFFAOYSA-N
SMILES
COc1cccc(OC2CCC2)c1S(=N)(=O)NC(=O)c1ccc(Cn2cccn2)c(OC)n1
Aliases
BDBM736537 (preferred) (R)-5-((1H-pyrazol-1-yl)methyl)-N-(2-cyclobutoxy-6-methoxyphenylsulfonimidoyl)-6-methoxypicolinamide (source_name) BDBM736537 (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:BDBM736537 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM736537 Open - 10.7270/Q2TQ664V
PubChem CID176312496 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(OC2CCC2)c1S(=N)(=O)NC(=O)c1ccc(Cn2cccn2)c(OC)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037205/BDB037205.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037205/BDB037205.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037205/BDB037205.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037205/BDB037205.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037205/BDB037205.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM736537 IC50 38 nM High DOI: 10.7270/Q2TQ664V 1