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US11911372, Example 129

E3L032681
Internal ID: BDB032681
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB032681/BDB032681.sdf
Basic Properties
Compound ID
E3L032681
Internal ID
BDB032681
Molecular formula
C14H18N4O3S2
Molecular weight
354.457000
Exact mass
354.082032
XLogP
1.7074
TPSA
93.2100
HBA / HBD
7 / 2
Rotatable bonds
5
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 20898.00000000 nM
2 activity record(s) imported
InChIKey
HSIMUZOLAWAVDC-UHFFFAOYSA-N
SMILES
COc1ccccc1-c1nnc(NS(=O)(=O)C2CCNCC2)s1
Aliases
BDBM653706 (preferred) US11911372, Example 129 (source_name) BDBM653706 (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:BDBM653706 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM653706 Open - 10.7270/Q2C82DCF; 10.7270/Q2GH9P8D
PubChem CID153380995 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1-c1nnc(NS(=O)(=O)C2CCNCC2)s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032681/BDB032681.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032681/BDB032681.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032681/BDB032681.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032681/BDB032681.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032681/BDB032681.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM653706 IC50 20898 nM Low DOI: 10.7270/Q2C82DCF 1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM653706 IC50 20898 nM Low DOI: 10.7270/Q2GH9P8D 1