< Back to small molecule database

US12357603, Example 32

E3L039728
Internal ID: BDB039728
Activity data available Local docking-ready structure
Dock with Q92782 Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB039728/BDB039728.sdf
Basic Properties
Compound ID
E3L039728
Internal ID
BDB039728
Molecular formula
C18H18N2O4S
Molecular weight
358.419000
Exact mass
358.098728
XLogP
2.9259
TPSA
79.6200
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 224.00000000 nM
2 activity record(s) imported
InChIKey
YKPFDLTWZHQYBB-UHFFFAOYSA-N
SMILES
Cc1ccccc1S(=O)(=O)NC(=O)c1cc2ccc(N(C)C)cc2o1
Aliases
BDBM757347 (preferred) US12357603, Example 32 (source_name) BDBM757347 (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:BDBM757347 medium
; target=Histone acetyltransferase KAT6A
Q92794 KAT6A;MOZ;MYST3;RUNXBP2;ZNF220
Histone acetyltransferase KAT6A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM757347 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM757347 Open - 10.7270/Q23N284Z
PubChem CID155234373 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccccc1S(=O)(=O)NC(=O)c1cc2ccc(N(C)C)cc2o1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB039728/BDB039728.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB039728/BDB039728.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB039728/BDB039728.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB039728/BDB039728.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB039728/BDB039728.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM757347 IC50 224 nM Moderate DOI: 10.7270/Q23N284Z 1
Histone acetyltransferase KAT6A
Q92782
E3 ligase component 		BindingDB:BDBM757347 IC50 224 nM Moderate DOI: 10.7270/Q23N284Z 1