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US12357603, Example 53

E3L039749
Internal ID: BDB039749
Activity data available Local docking-ready structure
Dock with Q92782 Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB039749/BDB039749.sdf
Basic Properties
Compound ID
E3L039749
Internal ID
BDB039749
Molecular formula
C19H17N3O5S
Molecular weight
399.428000
Exact mass
399.088892
XLogP
2.4978
TPSA
112.6400
HBA / HBD
7 / 1
Rotatable bonds
5
Heavy atoms / rings
28 / 3
Activity summary
IC50 unknown 440.00000000 nM
2 activity record(s) imported
InChIKey
MZZTYNUWYJUDAH-UHFFFAOYSA-N
SMILES
COc1cc(C#N)ccc1S(=O)(=O)NC(=O)c1cc2ccc(N(C)C)cc2o1
Aliases
BDBM757407 (preferred) US12357603, Example 53 (source_name) BDBM757407 (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:BDBM757407 medium
; target=Histone acetyltransferase KAT6A
Q92794 KAT6A;MOZ;MYST3;RUNXBP2;ZNF220
Histone acetyltransferase KAT6A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM757407 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM757407 Open - 10.7270/Q23N284Z
PubChem CID155233978 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(C#N)ccc1S(=O)(=O)NC(=O)c1cc2ccc(N(C)C)cc2o1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB039749/BDB039749.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB039749/BDB039749.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB039749/BDB039749.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB039749/BDB039749.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB039749/BDB039749.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM757407 IC50 440 nM Moderate DOI: 10.7270/Q23N284Z 1
Histone acetyltransferase KAT6A
Q92782
E3 ligase component 		BindingDB:BDBM757407 IC50 440 nM Moderate DOI: 10.7270/Q23N284Z 1