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WO2022081807, Example 57

E3L023168
Internal ID: BDB023168
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB023168/BDB023168.sdf
Basic Properties
Compound ID
E3L023168
Internal ID
BDB023168
Molecular formula
C25H21FN2O6S
Molecular weight
496.516000
Exact mass
496.110436
XLogP
3.7694
TPSA
105.9200
HBA / HBD
7 / 1
Rotatable bonds
6
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 120.00000000 nM
1 activity record(s) imported
InChIKey
GLLBUGQQRSYEHQ-UHFFFAOYSA-N
SMILES
COC(=O)Cc1ccc2c(S(=O)(=O)NC(=O)c3cc4c(F)cc(N5CCC5)cc4o3)cccc2c1
Aliases
BDBM533950 (preferred) WO2022081807, Example 57 (source_name) BDBM533950 (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:BDBM533950 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM533950 Open - 10.7270/Q20868HP
PubChem CID166596357 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)Cc1ccc2c(S(=O)(=O)NC(=O)c3cc4c(F)cc(N5CCC5)cc4o3)cccc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023168/BDB023168.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023168/BDB023168.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023168/BDB023168.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023168/BDB023168.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023168/BDB023168.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM533950 IC50 120 nM Moderate DOI: 10.7270/Q20868HP 1