< Back to small molecule database

US11911372, Example 70

E3L032624
Internal ID: BDB032624
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB032624/BDB032624.sdf
Basic Properties
Compound ID
E3L032624
Internal ID
BDB032624
Molecular formula
C18H19N3O6S2
Molecular weight
437.499000
Exact mass
437.071527
XLogP
3.0403
TPSA
108.8700
HBA / HBD
9 / 1
Rotatable bonds
8
Heavy atoms / rings
29 / 3
Activity summary
IC50 unknown 290.00000000 nM
2 activity record(s) imported
InChIKey
PCMNWUTUSXYIRT-UHFFFAOYSA-N
SMILES
COc1ccc(OC)c(-c2nnc(NS(=O)(=O)c3c(OC)cccc3OC)s2)c1
Aliases
BDBM653648 (preferred) US11911372, Example 70 (source_name) BDBM653648 (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:BDBM653648 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM653648 Open - 10.7270/Q2C82DCF; 10.7270/Q2GH9P8D
PubChem CID151430928 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(OC)c(-c2nnc(NS(=O)(=O)c3c(OC)cccc3OC)s2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032624/BDB032624.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032624/BDB032624.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032624/BDB032624.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032624/BDB032624.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032624/BDB032624.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM653648 IC50 290 nM Moderate DOI: 10.7270/Q2GH9P8D 1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM653648 IC50 290 nM Moderate DOI: 10.7270/Q2C82DCF 1