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US11492346, Example 104

E3L028698
Internal ID: BDB028698
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB028698/BDB028698.sdf
Basic Properties
Compound ID
E3L028698
Internal ID
BDB028698
Molecular formula
C19H18N4O6S
Molecular weight
430.442000
Exact mass
430.094705
XLogP
2.5962
TPSA
128.7100
HBA / HBD
8 / 2
Rotatable bonds
7
Heavy atoms / rings
30 / 4
Activity summary
Ki unknown 3.89000000 nM
2 activity record(s) imported
InChIKey
DOIQAHRSIIRMIB-UHFFFAOYSA-N
SMILES
COc1cccc(O)c1S(=O)(=O)Nc1noc2cc(Cn3cccn3)cc(OC)c12
Aliases
BDBM580759 (preferred) US11492346, Example 104 (source_name) BDBM580759 (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:BDBM580759 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM580759 Open - 10.7270/Q23J3HT5
PubChem CID155411214 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(O)c1S(=O)(=O)Nc1noc2cc(Cn3cccn3)cc(OC)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028698/BDB028698.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028698/BDB028698.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028698/BDB028698.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028698/BDB028698.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028698/BDB028698.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM580759 Ki 6.11 nM Very high DOI: 10.7270/Q23J3HT5 1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM580759 Ki 3.89 nM Very high DOI: 10.7270/Q23J3HT5 1