< Back to small molecule database

US12357603, Example 138

E3L039834
Internal ID: BDB039834
Activity data available Local docking-ready structure
Dock with Q92782 Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB039834/BDB039834.sdf
Basic Properties
Compound ID
E3L039834
Internal ID
BDB039834
Molecular formula
C19H19ClN2O5S
Molecular weight
422.890000
Exact mass
422.070320
XLogP
3.5879
TPSA
88.8500
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
28 / 3
Activity summary
IC50 unknown 57.00000000 nM
2 activity record(s) imported
InChIKey
MYXBTYIGTPOROK-UHFFFAOYSA-N
SMILES
COc1cc(C)c(Cl)cc1S(=O)(=O)NC(=O)c1cc2ccc(N(C)C)cc2o1
Aliases
BDBM757500 (preferred) US12357603, Example 138 (source_name) BDBM757500 (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:BDBM757500 medium
; target=Histone acetyltransferase KAT6A
Q92794 KAT6A;MOZ;MYST3;RUNXBP2;ZNF220
Histone acetyltransferase KAT6A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM757500 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM757500 Open - 10.7270/Q23N284Z
PubChem CID155234155 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(C)c(Cl)cc1S(=O)(=O)NC(=O)c1cc2ccc(N(C)C)cc2o1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB039834/BDB039834.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB039834/BDB039834.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB039834/BDB039834.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB039834/BDB039834.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB039834/BDB039834.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92782
E3 ligase component 		BindingDB:BDBM757500 IC50 57 nM High DOI: 10.7270/Q23N284Z 1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM757500 IC50 57 nM High DOI: 10.7270/Q23N284Z 1