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US11911372, Example 18

E3L032574
Internal ID: BDB032574
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB032574/BDB032574.sdf
Basic Properties
Compound ID
E3L032574
Internal ID
BDB032574
Molecular formula
C21H19N3O7S
Molecular weight
457.464000
Exact mass
457.094371
XLogP
3.8232
TPSA
125.9200
HBA / HBD
9 / 1
Rotatable bonds
8
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 950.00000000 nM
2 activity record(s) imported
InChIKey
JUSFZIPJDUHEMM-UHFFFAOYSA-N
SMILES
COc1ccc(-c2ncco2)cc1-c1cc(NS(=O)(=O)c2c(OC)cccc2OC)no1
Aliases
BDBM653597 (preferred) US11911372, Example 18 (source_name) BDBM653597 (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:BDBM653597 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM653597 Open - 10.7270/Q2C82DCF; 10.7270/Q2GH9P8D
PubChem CID153381107 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(-c2ncco2)cc1-c1cc(NS(=O)(=O)c2c(OC)cccc2OC)no1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032574/BDB032574.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032574/BDB032574.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032574/BDB032574.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032574/BDB032574.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032574/BDB032574.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM653597 IC50 950 nM Moderate DOI: 10.7270/Q2GH9P8D 1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM653597 IC50 950 nM Moderate DOI: 10.7270/Q2C82DCF 1