< Back to small molecule database

WO2022081807, Example 231

E3L023340
Internal ID: BDB023340
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB023340/BDB023340.sdf
Basic Properties
Compound ID
E3L023340
Internal ID
BDB023340
Molecular formula
C25H25F3N2O5S
Molecular weight
522.545000
Exact mass
522.143628
XLogP
5.0581
TPSA
88.8500
HBA / HBD
6 / 1
Rotatable bonds
8
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 4.22000000 nM
1 activity record(s) imported
InChIKey
IZSRWXZPTJHJPY-UHFFFAOYSA-N
SMILES
CC(C)c1ccc(OCC2CC2(F)F)c(S(=O)(=O)NC(=O)c2cc3c(F)cc(N4CCC4)cc3o2)c1
Aliases
BDBM534124 (preferred) WO2022081807, Example 231 (source_name) BDBM534124 (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:BDBM534124 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM534124 Open - 10.7270/Q20868HP
PubChem CID166596146 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1ccc(OCC2CC2(F)F)c(S(=O)(=O)NC(=O)c2cc3c(F)cc(N4CCC4)cc3o2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023340/BDB023340.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023340/BDB023340.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023340/BDB023340.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023340/BDB023340.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023340/BDB023340.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM534124 IC50 4.22 nM Very high DOI: 10.7270/Q20868HP 1