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WO2022081842, Example 47

E3L023387
Internal ID: BDB023387
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB023387/BDB023387.sdf
Basic Properties
Compound ID
E3L023387
Internal ID
BDB023387
Molecular formula
C23H18F2N2O5S
Molecular weight
472.469000
Exact mass
472.090449
XLogP
4.8869
TPSA
98.5000
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 4.78000000 nM
1 activity record(s) imported
InChIKey
VDUPTHIRXWNUKC-UHFFFAOYSA-N
SMILES
Cc1ccc2cccc(S(=O)(=O)NC(=O)c3cc4c(OC(F)F)cc(C5CC5)cc4o3)c2n1
Aliases
BDBM534174 (preferred) WO2022081842, Example 47 (source_name) BDBM534174 (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:BDBM534174 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM534174 Open - 10.7270/Q2VM4GFQ
PubChem CID166595676 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc2cccc(S(=O)(=O)NC(=O)c3cc4c(OC(F)F)cc(C5CC5)cc4o3)c2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023387/BDB023387.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023387/BDB023387.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023387/BDB023387.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023387/BDB023387.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023387/BDB023387.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM534174 IC50 4.78 nM Very high DOI: 10.7270/Q2VM4GFQ 1