< Back to small molecule database

WO2022081807, Example 23

E3L023134
Internal ID: BDB023134
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB023134/BDB023134.sdf
Basic Properties
Compound ID
E3L023134
Internal ID
BDB023134
Molecular formula
C23H25FN2O5S
Molecular weight
460.527000
Exact mass
460.146821
XLogP
4.4228
TPSA
88.8500
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 29.00000000 nM
1 activity record(s) imported
InChIKey
XMISPWBZROLNTM-UHFFFAOYSA-N
SMILES
CCOc1cccc(C(C)C)c1S(=O)(=O)NC(=O)c1cc2c(F)cc(N3CCC3)cc2o1
Aliases
BDBM533899 (preferred) WO2022081807, Example 23 (source_name) BDBM533899 (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:BDBM533899 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM533899 Open - 10.7270/Q20868HP
PubChem CID166595652 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1cccc(C(C)C)c1S(=O)(=O)NC(=O)c1cc2c(F)cc(N3CCC3)cc2o1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023134/BDB023134.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023134/BDB023134.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023134/BDB023134.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023134/BDB023134.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023134/BDB023134.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM533899 IC50 29 nM High DOI: 10.7270/Q20868HP 1