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US11492346, Example 61

E3L028662
Internal ID: BDB028662
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB028662/BDB028662.sdf
Basic Properties
Compound ID
E3L028662
Internal ID
BDB028662
Molecular formula
C22H19N5O4S
Molecular weight
449.492000
Exact mass
449.115775
XLogP
3.7386
TPSA
112.1400
HBA / HBD
7 / 1
Rotatable bonds
6
Heavy atoms / rings
32 / 5
Activity summary
Ki unknown 0.92000000 nM
2 activity record(s) imported
InChIKey
XMJLJJYAUGSLOT-UHFFFAOYSA-N
SMILES
COc1cc(Cn2cccn2)cc2onc(NS(=O)(=O)c3cccc4c(C)ccnc34)c12
Aliases
BDBM580721 (preferred) US11492346, Example 61 (source_name) BDBM580721 (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:BDBM580721 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM580721 Open - 10.7270/Q23J3HT5
PubChem CID155423071 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(Cn2cccn2)cc2onc(NS(=O)(=O)c3cccc4c(C)ccnc34)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028662/BDB028662.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028662/BDB028662.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028662/BDB028662.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028662/BDB028662.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028662/BDB028662.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM580721 Ki 0.92 nM Very high DOI: 10.7270/Q23J3HT5 1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM580721 Ki 0.95 nM Very high DOI: 10.7270/Q23J3HT5 1