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US11911372, Example 104

E3L032656
Internal ID: BDB032656
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB032656/BDB032656.sdf
Basic Properties
Compound ID
E3L032656
Internal ID
BDB032656
Molecular formula
C18H19N3O4S2
Molecular weight
405.501000
Exact mass
405.081698
XLogP
3.5855
TPSA
90.4100
HBA / HBD
7 / 1
Rotatable bonds
7
Heavy atoms / rings
27 / 3
Activity summary
IC50 unknown 38388.00000000 nM
2 activity record(s) imported
InChIKey
HDRKIUWJZUIEQE-UHFFFAOYSA-N
SMILES
CCc1ccccc1-c1nnc(NS(=O)(=O)c2c(OC)cccc2OC)s1
Aliases
BDBM653681 (preferred) US11911372, Example 104 (source_name) BDBM653681 (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:BDBM653681 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM653681 Open - 10.7270/Q2C82DCF; 10.7270/Q2GH9P8D
PubChem CID153381004 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1ccccc1-c1nnc(NS(=O)(=O)c2c(OC)cccc2OC)s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032656/BDB032656.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032656/BDB032656.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032656/BDB032656.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032656/BDB032656.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032656/BDB032656.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM653681 IC50 38388 nM Low DOI: 10.7270/Q2GH9P8D 1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM653681 IC50 38388 nM Low DOI: 10.7270/Q2C82DCF 1