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US11911372, Example 1

E3L032009
Internal ID: BDB032009
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB032009/BDB032009.sdf
Basic Properties
Compound ID
E3L032009
Internal ID
BDB032009
Molecular formula
C18H17BrN2O6S
Molecular weight
469.313000
Exact mass
467.999069
XLogP
3.9307
TPSA
99.8900
HBA / HBD
7 / 1
Rotatable bonds
7
Heavy atoms / rings
28 / 3
Activity summary
IC50 unknown 40.00000000 nM
7 activity record(s) imported
InChIKey
KWEPXAZOPDTPLV-UHFFFAOYSA-N
SMILES
COc1ccc(Br)cc1-c1cc(NS(=O)(=O)c2c(OC)cccc2OC)no1
Aliases
BDBM646444 (preferred) US11911372, Example 1 (source_name) BDBM646444 (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:BDBM646444 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM646444 Open - 10.7270/Q2C82DCF; 10.7270/Q2GH9P8D
PubChem CID153380979 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(Br)cc1-c1cc(NS(=O)(=O)c2c(OC)cccc2OC)no1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032009/BDB032009.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032009/BDB032009.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032009/BDB032009.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032009/BDB032009.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032009/BDB032009.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM646444 IC50 40 nM High DOI: 10.7270/Q2C82DCF 1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM646444 IC50 2189 nM Low DOI: 10.7270/Q2GH9P8D 1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM646444 IC50 648 nM Moderate DOI: 10.7270/Q2C82DCF 1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM646444 IC50 2189 nM Low DOI: 10.7270/Q2C82DCF 1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM646444 IC50 236 nM Moderate DOI: 10.7270/Q2GH9P8D 1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM646444 IC50 648 nM Moderate DOI: 10.7270/Q2GH9P8D 1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM646444 IC50 40 nM High DOI: 10.7270/Q2GH9P8D 1