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US11911372, Example 125

E3L032677
Internal ID: BDB032677
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB032677/BDB032677.sdf
Basic Properties
Compound ID
E3L032677
Internal ID
BDB032677
Molecular formula
C19H21N3O6S
Molecular weight
419.459000
Exact mass
419.115106
XLogP
3.1256
TPSA
112.7800
HBA / HBD
8 / 1
Rotatable bonds
8
Heavy atoms / rings
29 / 3
Activity summary
IC50 unknown 54138.00000000 nM
1 activity record(s) imported
InChIKey
FIXWCTZGYLJMDW-UHFFFAOYSA-N
SMILES
CCc1ccc(OC)c(S(=O)(=O)Nc2nnc(-c3ccc(OC)c(OC)c3)o2)c1
Aliases
BDBM653702 (preferred) US11911372, Example 125 (source_name) BDBM653702 (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:BDBM653702 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM653702 Open - 10.7270/Q2C82DCF
PubChem CID153380981 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1ccc(OC)c(S(=O)(=O)Nc2nnc(-c3ccc(OC)c(OC)c3)o2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032677/BDB032677.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032677/BDB032677.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032677/BDB032677.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032677/BDB032677.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032677/BDB032677.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM653702 IC50 54138 nM Low DOI: 10.7270/Q2C82DCF 1