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US10676479, Example 22

E3L019052
Internal ID: BDB019052
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB019052/BDB019052.sdf
Basic Properties
Compound ID
E3L019052
Internal ID
BDB019052
Molecular formula
C21H18FN5O3S
Molecular weight
439.472000
Exact mass
439.111439
XLogP
2.8809
TPSA
98.4800
HBA / HBD
7 / 1
Rotatable bonds
5
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 5.50000000 nM
3 activity record(s) imported
InChIKey
CYKBBRZJDUAZJW-UHFFFAOYSA-N
SMILES
CS(=O)(=O)c1ccc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cncc23)cn1
Aliases
BDBM450991 (preferred) US10676479, Example 22 (source_name) BDBM450991 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O75530 EED
Polycomb protein EED		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM450991 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM450991 Open - 10.7270/Q2TQ64M9
PubChem CID139346316 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CS(=O)(=O)c1ccc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cncc23)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019052/BDB019052.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019052/BDB019052.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019052/BDB019052.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019052/BDB019052.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019052/BDB019052.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM450991 IC50 9.8 nM Very high DOI: 10.7270/Q2TQ64M9 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM450991 IC50 56 nM High DOI: 10.7270/Q2TQ64M9 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM450991 IC50 5.5 nM Very high DOI: 10.7270/Q2TQ64M9 1