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US11911372, Example 100

E3L032652
Internal ID: BDB032652
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB032652/BDB032652.sdf
Basic Properties
Compound ID
E3L032652
Internal ID
BDB032652
Molecular formula
C18H16F3N3O5S2
Molecular weight
475.470000
Exact mass
475.048347
XLogP
4.0505
TPSA
99.6400
HBA / HBD
8 / 1
Rotatable bonds
7
Heavy atoms / rings
31 / 3
Activity summary
IC50 unknown 931.00000000 nM
2 activity record(s) imported
InChIKey
RGYKWDDLAMPYAZ-UHFFFAOYSA-N
SMILES
COc1ccc(C(F)(F)F)cc1-c1nnc(NS(=O)(=O)c2c(OC)cccc2OC)s1
Aliases
BDBM653677 (preferred) US11911372, Example 100 (source_name) BDBM653677 (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:BDBM653677 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM653677 Open - 10.7270/Q2C82DCF; 10.7270/Q2GH9P8D
PubChem CID153381035 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(F)(F)F)cc1-c1nnc(NS(=O)(=O)c2c(OC)cccc2OC)s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032652/BDB032652.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032652/BDB032652.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032652/BDB032652.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032652/BDB032652.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032652/BDB032652.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM653677 IC50 931 nM Moderate DOI: 10.7270/Q2C82DCF 1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM653677 IC50 931 nM Moderate DOI: 10.7270/Q2GH9P8D 1