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US11492346, Example 120

E3L028711
Internal ID: BDB028711
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB028711/BDB028711.sdf
Basic Properties
Compound ID
E3L028711
Internal ID
BDB028711
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 212.00000000 nM
4 activity record(s) imported
InChIKey
KQTZLTDHLDRJRG-UHFFFAOYSA-N
SMILES
COc1cccc(OC)c1S(=O)(=O)Nc1noc2cc(C(O)c3cnoc3)cc(OC)c12
Aliases
BDBM580775 (preferred) US11492346, Example 120 (source_name) BDBM580775 (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:BDBM580775 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM580775 Open - 10.7270/Q23J3HT5
PubChem CID155422998 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)c3cnoc3)cc(OC)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028711/BDB028711.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028711/BDB028711.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028711/BDB028711.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028711/BDB028711.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028711/BDB028711.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM580775 Ki 831 nM Moderate DOI: 10.7270/Q23J3HT5 1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM580775 Ki >600 nM Uncertain DOI: 10.7270/Q23J3HT5 1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM580775 Ki 1576 nM Low DOI: 10.7270/Q23J3HT5 1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM580775 Ki 212 nM Moderate DOI: 10.7270/Q23J3HT5 1