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US10676479, Example 14

E3L019044
Internal ID: BDB019044
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB019044/BDB019044.sdf
Basic Properties
Compound ID
E3L019044
Internal ID
BDB019044
Molecular formula
C27H23FN6O3S
Molecular weight
530.585000
Exact mass
530.153638
XLogP
4.3220
TPSA
111.3700
HBA / HBD
8 / 1
Rotatable bonds
6
Heavy atoms / rings
38 / 6
Activity summary
IC50 unknown 4.90000000 nM
3 activity record(s) imported
InChIKey
KGWISPRJFRVEGL-UHFFFAOYSA-N
SMILES
Cc1ncc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnc(S(=O)(=O)c4ccccc4)c23)c(C)n1
Aliases
BDBM450982 (preferred) US10676479, Example 14 (source_name) BDBM450982 (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:BDBM450982 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM450982 Open - 10.7270/Q2TQ64M9
PubChem CID139346253 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ncc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnc(S(=O)(=O)c4ccccc4)c23)c(C)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019044/BDB019044.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019044/BDB019044.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019044/BDB019044.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019044/BDB019044.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019044/BDB019044.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM450982 IC50 23 nM High DOI: 10.7270/Q2TQ64M9 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM450982 IC50 10 nM Very high DOI: 10.7270/Q2TQ64M9 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM450982 IC50 4.9 nM Very high DOI: 10.7270/Q2TQ64M9 1