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US11911372, Example 59

E3L032614
Internal ID: BDB032614
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB032614/BDB032614.sdf
Basic Properties
Compound ID
E3L032614
Internal ID
BDB032614
Molecular formula
C18H17FN2O4S
Molecular weight
376.409000
Exact mass
376.089306
XLogP
3.8525
TPSA
81.4300
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
26 / 3
Activity summary
IC50 unknown 2430.00000000 nM
2 activity record(s) imported
InChIKey
CTWGFOGHRSQFCX-UHFFFAOYSA-N
SMILES
CCc1ccc(OC)c(S(=O)(=O)Nc2cc(-c3ccccc3F)on2)c1
Aliases
BDBM653637 (preferred) US11911372, Example 59 (source_name) BDBM653637 (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:BDBM653637 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM653637 Open - 10.7270/Q2C82DCF; 10.7270/Q2GH9P8D
PubChem CID147289340 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1ccc(OC)c(S(=O)(=O)Nc2cc(-c3ccccc3F)on2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032614/BDB032614.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032614/BDB032614.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032614/BDB032614.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032614/BDB032614.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032614/BDB032614.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM653637 IC50 2430 nM Low DOI: 10.7270/Q2GH9P8D 1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM653637 IC50 2430 nM Low DOI: 10.7270/Q2C82DCF 1