< Back to small molecule database

BDBM736545

E3L037213
Internal ID: BDB037213
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB037213/BDB037213.sdf
Basic Properties
Compound ID
E3L037213
Internal ID
BDB037213
Molecular formula
C20H22N4O7S
Molecular weight
471.538916
Exact mass
471.177411
XLogP
1.4795
TPSA
130.8700
HBA / HBD
9 / 1
Rotatable bonds
9
Heavy atoms / rings
32 / 3
Activity summary
IC50 unknown 6.00000000 nM
1 activity record(s) imported
InChIKey
KZSVPOQXJZQAQQ-GQALSZNTSA-N
SMILES
[2H]C([2H])([2H])Oc1cc(OC([2H])([2H])[2H])c(S(=O)(=O)NC(=O)c2ccc(Cn3cccn3)c(OC)n2)c(OC([2H])([2H])[2H])c1
Aliases
BDBM736545 (preferred) 5-((1H-pyrazol-1-yl)methyl)-6-methoxy-N-((2,4,6-tris(methoxy-d3)phenyl)sulfonyl)picolinamide (source_name) BDBM736545 (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:BDBM736545 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM736545 Open - 10.7270/Q2TQ664V
PubChem CID172322709 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready [2H]C([2H])([2H])Oc1cc(OC([2H])([2H])[2H])c(S(=O)(=O)NC(=O)c2ccc(Cn3cccn3)c(OC)n2)c(OC([2H])([2H])[2H])c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037213/BDB037213.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037213/BDB037213.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037213/BDB037213.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037213/BDB037213.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037213/BDB037213.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM736545 IC50 6 nM Very high DOI: 10.7270/Q2TQ664V 1