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US11492346, Example 108

E3L028702
Internal ID: BDB028702
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB028702/BDB028702.sdf
Basic Properties
Compound ID
E3L028702
Internal ID
BDB028702
Molecular formula
C21H20N2O8S
Molecular weight
460.464000
Exact mass
460.094037
XLogP
2.8128
TPSA
144.2600
HBA / HBD
9 / 3
Rotatable bonds
8
Heavy atoms / rings
32 / 4
Activity summary
Ki unknown 44.00000000 nM
2 activity record(s) imported
InChIKey
RLCYVQZZJFNMHG-UHFFFAOYSA-N
SMILES
COc1cccc(CO)c1S(=O)(=O)Nc1coc2cc(C(O)c3ncco3)cc(OC)c12
Aliases
BDBM580763 (preferred) US11492346, Example 108 (source_name) BDBM580763 (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:BDBM580763 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM580763 Open - 10.7270/Q23J3HT5
PubChem CID155654714 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(CO)c1S(=O)(=O)Nc1coc2cc(C(O)c3ncco3)cc(OC)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028702/BDB028702.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028702/BDB028702.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028702/BDB028702.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028702/BDB028702.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028702/BDB028702.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM580763 Ki 72 nM High DOI: 10.7270/Q23J3HT5 1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM580763 Ki 44 nM High DOI: 10.7270/Q23J3HT5 1