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WO2022081842, Example 19

E3L023359
Internal ID: BDB023359
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB023359/BDB023359.sdf
Basic Properties
Compound ID
E3L023359
Internal ID
BDB023359
Molecular formula
C20H13F3N2O4S
Molecular weight
434.395000
Exact mass
434.054813
XLogP
4.4269
TPSA
89.2700
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 729.00000000 nM
1 activity record(s) imported
InChIKey
DKJPAQMCXSHRMJ-UHFFFAOYSA-N
SMILES
Cc1ccc2cccc(S(=O)(=O)NC(=O)c3cc4ccc(C(F)(F)F)cc4o3)c2n1
Aliases
BDBM534143 (preferred) WO2022081842, Example 19 (source_name) BDBM534143 (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:BDBM534143 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM534143 Open - 10.7270/Q2VM4GFQ
PubChem CID166596289 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc2cccc(S(=O)(=O)NC(=O)c3cc4ccc(C(F)(F)F)cc4o3)c2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023359/BDB023359.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023359/BDB023359.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023359/BDB023359.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023359/BDB023359.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023359/BDB023359.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM534143 IC50 729 nM Moderate DOI: 10.7270/Q2VM4GFQ 1