< Back to small molecule database

US12357603, Example 23

E3L039719
Internal ID: BDB039719
Activity data available Local docking-ready structure
Dock with Q92782 Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB039719/BDB039719.sdf
Basic Properties
Compound ID
E3L039719
Internal ID
BDB039719
Molecular formula
C20H22N2O5S
Molecular weight
402.472000
Exact mass
402.124943
XLogP
3.4063
TPSA
88.8500
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
28 / 3
Activity summary
IC50 unknown 79.00000000 nM
2 activity record(s) imported
InChIKey
JYEYJYMNQVNPQV-UHFFFAOYSA-N
SMILES
CCCOc1ccccc1S(=O)(=O)NC(=O)c1cc2ccc(N(C)C)cc2o1
Aliases
BDBM757335 (preferred) US12357603, Example 23 (source_name) BDBM757335 (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:BDBM757335 medium
; target=Histone acetyltransferase KAT6A
Q92794 KAT6A;MOZ;MYST3;RUNXBP2;ZNF220
Histone acetyltransferase KAT6A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM757335 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM757335 Open - 10.7270/Q23N284Z
PubChem CID155233921 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCOc1ccccc1S(=O)(=O)NC(=O)c1cc2ccc(N(C)C)cc2o1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB039719/BDB039719.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB039719/BDB039719.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB039719/BDB039719.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB039719/BDB039719.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB039719/BDB039719.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM757335 IC50 79 nM High DOI: 10.7270/Q23N284Z 1
Histone acetyltransferase KAT6A
Q92782
E3 ligase component 		BindingDB:BDBM757335 IC50 79 nM High DOI: 10.7270/Q23N284Z 1