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US11492346, Example 44

E3L028645
Internal ID: BDB028645
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB028645/BDB028645.sdf
Basic Properties
Compound ID
E3L028645
Internal ID
BDB028645
Molecular formula
C20H19FN4O5S
Molecular weight
446.460000
Exact mass
446.106019
XLogP
3.1675
TPSA
108.4800
HBA / HBD
7 / 1
Rotatable bonds
8
Heavy atoms / rings
31 / 4
Activity summary
Ki unknown 12.00000000 nM
1 activity record(s) imported
InChIKey
ZIOPSHXVUDZQCU-UHFFFAOYSA-N
SMILES
COCc1ccc(OC)c(S(=O)(=O)Nc2noc3cc(Cn4cccn4)c(F)cc23)c1
Aliases
BDBM580704 (preferred) US11492346, Example 44 (source_name) BDBM580704 (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:BDBM580704 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM580704 Open - 10.7270/Q23J3HT5
PubChem CID155432736 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCc1ccc(OC)c(S(=O)(=O)Nc2noc3cc(Cn4cccn4)c(F)cc23)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028645/BDB028645.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028645/BDB028645.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028645/BDB028645.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028645/BDB028645.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028645/BDB028645.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM580704 Ki 12 nM High DOI: 10.7270/Q23J3HT5 1