< Back to small molecule database

WO2022081842, Example 34

E3L023374
Internal ID: BDB023374
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB023374/BDB023374.sdf
Basic Properties
Compound ID
E3L023374
Internal ID
BDB023374
Molecular formula
C21H17F4NO6S
Molecular weight
487.427000
Exact mass
487.071271
XLogP
4.8653
TPSA
94.8400
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 21.00000000 nM
1 activity record(s) imported
InChIKey
OBHIRYRSPPMIKH-UHFFFAOYSA-N
SMILES
CCOc1ccc(OC(F)(F)F)cc1S(=O)(=O)NC(=O)c1cc2c(F)cc(C3CC3)cc2o1
Aliases
BDBM534159 (preferred) WO2022081842, Example 34 (source_name) BDBM534159 (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:BDBM534159 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM534159 Open - 10.7270/Q2VM4GFQ
PubChem CID166596471 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1ccc(OC(F)(F)F)cc1S(=O)(=O)NC(=O)c1cc2c(F)cc(C3CC3)cc2o1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023374/BDB023374.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023374/BDB023374.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023374/BDB023374.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023374/BDB023374.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023374/BDB023374.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM534159 IC50 21 nM High DOI: 10.7270/Q2VM4GFQ 1