< Back to small molecule database

WO2022081807, Example 24

E3L023135
Internal ID: BDB023135
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB023135/BDB023135.sdf
Basic Properties
Compound ID
E3L023135
Internal ID
BDB023135
Molecular formula
C22H20F2N2O4S
Molecular weight
446.475000
Exact mass
446.111185
XLogP
4.3073
TPSA
79.6200
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 47.00000000 nM
1 activity record(s) imported
InChIKey
JMJYJLLZRHQVHT-UHFFFAOYSA-N
SMILES
O=C(NS(=O)(=O)c1c(F)cccc1C1CCC1)c1cc2c(F)cc(N3CCC3)cc2o1
Aliases
BDBM533900 (preferred) WO2022081807, Example 24 (source_name) BDBM533900 (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:BDBM533900 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM533900 Open - 10.7270/Q20868HP
PubChem CID166596182 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NS(=O)(=O)c1c(F)cccc1C1CCC1)c1cc2c(F)cc(N3CCC3)cc2o1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023135/BDB023135.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023135/BDB023135.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023135/BDB023135.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023135/BDB023135.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023135/BDB023135.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM533900 IC50 47 nM High DOI: 10.7270/Q20868HP 1