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US11911372, Example 74

E3L032628
Internal ID: BDB032628
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB032628/BDB032628.sdf
Basic Properties
Compound ID
E3L032628
Internal ID
BDB032628
Molecular formula
C18H17BrN2O4S
Molecular weight
437.315000
Exact mass
436.009240
XLogP
4.4759
TPSA
81.4300
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
26 / 3
Activity summary
IC50 unknown 5623.00000000 nM
2 activity record(s) imported
InChIKey
DCKMFSMACJRDEP-UHFFFAOYSA-N
SMILES
CCc1ccc(OC)c(S(=O)(=O)Nc2cc(-c3ccccc3Br)no2)c1
Aliases
BDBM653652 (preferred) US11911372, Example 74 (source_name) BDBM653652 (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:BDBM653652 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM653652 Open - 10.7270/Q2C82DCF; 10.7270/Q2GH9P8D
PubChem CID147335140 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1ccc(OC)c(S(=O)(=O)Nc2cc(-c3ccccc3Br)no2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032628/BDB032628.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032628/BDB032628.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032628/BDB032628.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032628/BDB032628.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032628/BDB032628.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM653652 IC50 5623 nM Low DOI: 10.7270/Q2GH9P8D 1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM653652 IC50 5623 nM Low DOI: 10.7270/Q2C82DCF 1