< Back to small molecule database

US11911372, Example 97

E3L032649
Internal ID: BDB032649
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB032649/BDB032649.sdf
Basic Properties
Compound ID
E3L032649
Internal ID
BDB032649
Molecular formula
C16H12F2N2O4S
Molecular weight
366.345000
Exact mass
366.048584
XLogP
3.4292
TPSA
81.4300
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 13350.00000000 nM
2 activity record(s) imported
InChIKey
XHXJSEUIRQAVOI-UHFFFAOYSA-N
SMILES
COc1ccccc1-c1cc(NS(=O)(=O)c2c(F)cccc2F)no1
Aliases
BDBM653674 (preferred) US11911372, Example 97 (source_name) BDBM653674 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q92794 KAT6A;MOZ;MYST3;RUNXBP2;ZNF220
Histone acetyltransferase KAT6A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM653674 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM653674 Open - 10.7270/Q2C82DCF; 10.7270/Q2GH9P8D
PubChem CID153381080 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1-c1cc(NS(=O)(=O)c2c(F)cccc2F)no1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032649/BDB032649.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032649/BDB032649.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032649/BDB032649.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032649/BDB032649.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032649/BDB032649.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM653674 IC50 13350 nM Low DOI: 10.7270/Q2GH9P8D 1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM653674 IC50 13350 nM Low DOI: 10.7270/Q2C82DCF 1