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US11492346, Example 126

E3L028716
Internal ID: BDB028716
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB028716/BDB028716.sdf
Basic Properties
Compound ID
E3L028716
Internal ID
BDB028716
Molecular formula
C20H19N3O8S
Molecular weight
461.452000
Exact mass
461.089286
XLogP
2.7241
TPSA
146.1500
HBA / HBD
10 / 2
Rotatable bonds
8
Heavy atoms / rings
32 / 4
Activity summary
Ki unknown 230.00000000 nM
1 activity record(s) imported
InChIKey
PCAVBACSZGDFCQ-UHFFFAOYSA-N
SMILES
COc1cccc(OC)c1S(=O)(=O)Nc1noc2cc(C(O)c3cocn3)cc(OC)c12
Aliases
BDBM580781 (preferred) US11492346, Example 126 (source_name) BDBM580781 (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:BDBM580781 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM580781 Open - 10.7270/Q23J3HT5
PubChem CID155432595 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(OC)c1S(=O)(=O)Nc1noc2cc(C(O)c3cocn3)cc(OC)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028716/BDB028716.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028716/BDB028716.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028716/BDB028716.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028716/BDB028716.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028716/BDB028716.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM580781 Ki 230 nM Moderate DOI: 10.7270/Q23J3HT5 1