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US10676479, Example 110

E3L019138
Internal ID: BDB019138
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB019138/BDB019138.sdf
Basic Properties
Compound ID
E3L019138
Internal ID
BDB019138
Molecular formula
C28H23FN4O3S
Molecular weight
514.582000
Exact mass
514.147490
XLogP
5.1529
TPSA
85.5900
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
37 / 6
Activity summary
IC50 unknown 8.10000000 nM
3 activity record(s) imported
InChIKey
BCGJBYDNWMTYIL-UHFFFAOYSA-N
SMILES
CS(=O)(=O)c1ccc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnc(-c4ccccc4)c23)cc1
Aliases
BDBM451080 (preferred) US10676479, Example 110 (source_name) BDBM451080 (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:BDBM451080 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM451080 Open - 10.7270/Q2TQ64M9
PubChem CID139346218 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)n3cnc(-c4ccccc4)c23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019138/BDB019138.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019138/BDB019138.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019138/BDB019138.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019138/BDB019138.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019138/BDB019138.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM451080 IC50 9.4 nM Very high DOI: 10.7270/Q2TQ64M9 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM451080 IC50 72 nM High DOI: 10.7270/Q2TQ64M9 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM451080 IC50 8.1 nM Very high DOI: 10.7270/Q2TQ64M9 1