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US12357603, Example 31

E3L039727
Internal ID: BDB039727
Activity data available Local docking-ready structure
Dock with Q92782 Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB039727/BDB039727.sdf
Basic Properties
Compound ID
E3L039727
Internal ID
BDB039727
Molecular formula
C18H15F3N2O5S
Molecular weight
428.388000
Exact mass
428.065377
XLogP
3.5161
TPSA
88.8500
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
29 / 3
Activity summary
IC50 unknown 53.00000000 nM
2 activity record(s) imported
InChIKey
DGDSIZMYTARPRE-UHFFFAOYSA-N
SMILES
CN(C)c1ccc2cc(C(=O)NS(=O)(=O)c3ccccc3OC(F)(F)F)oc2c1
Aliases
BDBM757344 (preferred) US12357603, Example 31 (source_name) BDBM757344 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q92782 DPF1;BAF45B;NEUD4
Zinc finger protein neuro-d4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM757344 medium
; target=Histone acetyltransferase KAT6A
Q92794 KAT6A;MOZ;MYST3;RUNXBP2;ZNF220
Histone acetyltransferase KAT6A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM757344 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM757344 Open - 10.7270/Q23N284Z
PubChem CID155244845 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)c1ccc2cc(C(=O)NS(=O)(=O)c3ccccc3OC(F)(F)F)oc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB039727/BDB039727.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB039727/BDB039727.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB039727/BDB039727.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB039727/BDB039727.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB039727/BDB039727.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM757344 IC50 53 nM High DOI: 10.7270/Q23N284Z 1
Histone acetyltransferase KAT6A
Q92782
E3 ligase component 		BindingDB:BDBM757344 IC50 53 nM High DOI: 10.7270/Q23N284Z 1