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US11911372, Example 96

E3L032648
Internal ID: BDB032648
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB032648/BDB032648.sdf
Basic Properties
Compound ID
E3L032648
Internal ID
BDB032648
Molecular formula
C19H21N3O6S2
Molecular weight
451.526000
Exact mass
451.087177
XLogP
3.1781
TPSA
108.8700
HBA / HBD
9 / 1
Rotatable bonds
9
Heavy atoms / rings
30 / 3
Activity summary
IC50 unknown 4856.00000000 nM
2 activity record(s) imported
InChIKey
RNSSMGVAULUZIC-UHFFFAOYSA-N
SMILES
COCc1ccc(OC)cc1-c1nnc(NS(=O)(=O)c2c(OC)cccc2OC)s1
Aliases
BDBM653673 (preferred) US11911372, Example 96 (source_name) BDBM653673 (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:BDBM653673 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM653673 Open - 10.7270/Q2C82DCF; 10.7270/Q2GH9P8D
PubChem CID153381060 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCc1ccc(OC)cc1-c1nnc(NS(=O)(=O)c2c(OC)cccc2OC)s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032648/BDB032648.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032648/BDB032648.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032648/BDB032648.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032648/BDB032648.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032648/BDB032648.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM653673 IC50 4856 nM Low DOI: 10.7270/Q2GH9P8D 1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM653673 IC50 4856 nM Low DOI: 10.7270/Q2C82DCF 1