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BDBM736555

E3L037223
Internal ID: BDB037223
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB037223/BDB037223.sdf
Basic Properties
Compound ID
E3L037223
Internal ID
BDB037223
Molecular formula
C19H18N4O7S
Molecular weight
446.441000
Exact mass
446.089620
XLogP
1.1910
TPSA
130.8700
HBA / HBD
9 / 1
Rotatable bonds
7
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 10.00000000 nM
1 activity record(s) imported
InChIKey
PVKBGLSNDRZDOL-UHFFFAOYSA-N
SMILES
COc1ccc2c(c1S(=O)(=O)NC(=O)c1ccc(Cn3cccn3)c(OC)n1)OCO2
Aliases
BDBM736555 (preferred) 5-((1H-pyrazol-1-yl)methyl)-6-methoxy-N-((5-methoxybenzo[d][1,3]dioxol-4-yl)sulfonyl)picolinamide (source_name) BDBM736555 (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:BDBM736555 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM736555 Open - 10.7270/Q2TQ664V
PubChem CID172322728 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2c(c1S(=O)(=O)NC(=O)c1ccc(Cn3cccn3)c(OC)n1)OCO2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037223/BDB037223.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037223/BDB037223.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037223/BDB037223.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037223/BDB037223.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037223/BDB037223.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM736555 IC50 10 nM Very high DOI: 10.7270/Q2TQ664V 1