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WO2022081807, Example 5

E3L023116
Internal ID: BDB023116
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB023116/BDB023116.sdf
Basic Properties
Compound ID
E3L023116
Internal ID
BDB023116
Molecular formula
C29H27FN2O6S
Molecular weight
550.608000
Exact mass
550.157386
XLogP
5.4110
TPSA
98.0800
HBA / HBD
7 / 1
Rotatable bonds
9
Heavy atoms / rings
39 / 6
Activity summary
IC50 unknown 1.42000000 nM
1 activity record(s) imported
InChIKey
OXWQMCIMOJHKFL-UHFFFAOYSA-N
SMILES
O=C(NS(=O)(=O)c1c(OCc2ccccc2)cccc1OC1CCC1)c1cc2c(F)cc(N3CCC3)cc2o1
Aliases
BDBM533872 (preferred) WO2022081807, Example 5 (source_name) BDBM533872 (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:BDBM533872 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM533872 Open - 10.7270/Q20868HP
PubChem CID166595885 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NS(=O)(=O)c1c(OCc2ccccc2)cccc1OC1CCC1)c1cc2c(F)cc(N3CCC3)cc2o1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023116/BDB023116.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023116/BDB023116.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023116/BDB023116.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023116/BDB023116.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023116/BDB023116.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM533872 IC50 1.42 nM Very high DOI: 10.7270/Q20868HP 1