< Back to small molecule database

US11911372, Example 103

E3L032655
Internal ID: BDB032655
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB032655/BDB032655.sdf
Basic Properties
Compound ID
E3L032655
Internal ID
BDB032655
Molecular formula
C18H18N2O5S
Molecular weight
374.418000
Exact mass
374.093643
XLogP
3.3007
TPSA
90.6600
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
26 / 3
Activity summary
IC50 unknown 14129.00000000 nM
2 activity record(s) imported
InChIKey
UXIUYZMMOKVYPR-UHFFFAOYSA-N
SMILES
COc1cccc(CS(=O)(=O)Nc2cc(-c3ccccc3OC)on2)c1
Aliases
BDBM653680 (preferred) US11911372, Example 103 (source_name) BDBM653680 (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:BDBM653680 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM653680 Open - 10.7270/Q2C82DCF; 10.7270/Q2GH9P8D
PubChem CID161219782 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(CS(=O)(=O)Nc2cc(-c3ccccc3OC)on2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032655/BDB032655.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032655/BDB032655.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032655/BDB032655.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032655/BDB032655.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032655/BDB032655.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM653680 IC50 14129 nM Low DOI: 10.7270/Q2GH9P8D 1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM653680 IC50 14129 nM Low DOI: 10.7270/Q2C82DCF 1