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WO2022081807, Example 91

E3L023202
Internal ID: BDB023202
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB023202/BDB023202.sdf
Basic Properties
Compound ID
E3L023202
Internal ID
BDB023202
Molecular formula
C19H21FN4O4S
Molecular weight
420.466000
Exact mass
420.126754
XLogP
2.9865
TPSA
97.4400
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 379.00000000 nM
1 activity record(s) imported
InChIKey
HSTPXLIOBJBZFS-UHFFFAOYSA-N
SMILES
Cc1nn(C(C)C)cc1S(=O)(=O)NC(=O)c1cc2c(F)cc(N3CCC3)cc2o1
Aliases
BDBM533984 (preferred) WO2022081807, Example 91 (source_name) BDBM533984 (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:BDBM533984 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM533984 Open - 10.7270/Q20868HP
PubChem CID166596324 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nn(C(C)C)cc1S(=O)(=O)NC(=O)c1cc2c(F)cc(N3CCC3)cc2o1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023202/BDB023202.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023202/BDB023202.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023202/BDB023202.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023202/BDB023202.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023202/BDB023202.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM533984 IC50 379 nM Moderate DOI: 10.7270/Q20868HP 1