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BDBM736500

E3L037168
Internal ID: BDB037168
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB037168/BDB037168.sdf
Basic Properties
Compound ID
E3L037168
Internal ID
BDB037168
Molecular formula
C20H20N4O6S
Molecular weight
444.469000
Exact mass
444.110355
XLogP
1.3972
TPSA
121.6400
HBA / HBD
8 / 1
Rotatable bonds
7
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 8.00000000 nM
2 activity record(s) imported
InChIKey
PWAQIGVXTQYLTC-UHFFFAOYSA-N
SMILES
COc1ccc2c(c1S(=O)(=O)NC(=O)c1ccc(Cn3cccn3)c(OC)n1)OCC2
Aliases
BDBM736500 (preferred) 5-((1H-pyrazol-1-yl)methyl)-6-methoxy-N-((6-methoxy-2,3-dihydrobenzofuran-7-yl)sulfonyl)picolinamide (source_name) BDBM736500 (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:BDBM736500 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM736500 Open - 10.7270/Q2TQ664V; 10.7270/Q2QC0898
PubChem CID172323107 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)OCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037168/BDB037168.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037168/BDB037168.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037168/BDB037168.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037168/BDB037168.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037168/BDB037168.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM736500 IC50 >100 nM Uncertain DOI: 10.7270/Q2QC0898 1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM736500 IC50 8 nM Very high DOI: 10.7270/Q2TQ664V 1