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US11492346, Example 26

E3L028627
Internal ID: BDB028627
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB028627/BDB028627.sdf
Basic Properties
Compound ID
E3L028627
Internal ID
BDB028627
Molecular formula
C23H24N4O7S
Molecular weight
500.533000
Exact mass
500.136570
XLogP
3.4404
TPSA
126.9400
HBA / HBD
9 / 1
Rotatable bonds
10
Heavy atoms / rings
35 / 5
Activity summary
Ki unknown 3.16000000 nM
2 activity record(s) imported
InChIKey
PCIFTMBUOYWORQ-UHFFFAOYSA-N
SMILES
COc1cc(OC)c(S(=O)(=O)Nc2noc3cc(Cn4cccn4)cc(OC4CC4)c23)c(OC)c1
Aliases
BDBM580686 (preferred) US11492346, Example 26 (source_name) BDBM580686 (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:BDBM580686 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM580686 Open - 10.7270/Q23J3HT5
PubChem CID155423045 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(OC)c(S(=O)(=O)Nc2noc3cc(Cn4cccn4)cc(OC4CC4)c23)c(OC)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028627/BDB028627.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028627/BDB028627.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028627/BDB028627.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028627/BDB028627.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028627/BDB028627.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM580686 Ki 8.01 nM Very high DOI: 10.7270/Q23J3HT5 1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM580686 Ki 3.16 nM Very high DOI: 10.7270/Q23J3HT5 1