< Back to small molecule database

US11911372, Example 68

E3L032623
Internal ID: BDB032623
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB032623/BDB032623.sdf
Basic Properties
Compound ID
E3L032623
Internal ID
BDB032623
Molecular formula
C15H11FN2O3S
Molecular weight
318.329000
Exact mass
318.047441
XLogP
2.8496
TPSA
73.0600
HBA / HBD
5 / 0
Rotatable bonds
4
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 92403.00000000 nM
2 activity record(s) imported
InChIKey
JUJMDOLKDFDZQG-UHFFFAOYSA-N
SMILES
O=S(=O)(Cc1noc(-c2ccccc2)n1)c1ccccc1F
Aliases
BDBM653646 (preferred) US11911372, Example 68 (source_name) BDBM653646 (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:BDBM653646 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM653646 Open - 10.7270/Q2C82DCF; 10.7270/Q2GH9P8D
PubChem CID158475736 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=S(=O)(Cc1noc(-c2ccccc2)n1)c1ccccc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032623/BDB032623.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032623/BDB032623.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032623/BDB032623.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032623/BDB032623.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032623/BDB032623.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM653646 IC50 92403 nM Low DOI: 10.7270/Q2GH9P8D 1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM653646 IC50 92403 nM Low DOI: 10.7270/Q2C82DCF 1