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US10676479, Example 102

E3L019130
Internal ID: BDB019130
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB019130/BDB019130.sdf
Basic Properties
Compound ID
E3L019130
Internal ID
BDB019130
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 2.40000000 nM
3 activity record(s) imported
InChIKey
XTSFOJUTHMPCOC-UHFFFAOYSA-N
SMILES
CS(=O)(=O)c1ncn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3cccnc3)c12
Aliases
BDBM451072 (preferred) US10676479, Example 102 (source_name) BDBM451072 (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:BDBM451072 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM451072 Open - 10.7270/Q2TQ64M9
PubChem CID139346263 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CS(=O)(=O)c1ncn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3cccnc3)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019130/BDB019130.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019130/BDB019130.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019130/BDB019130.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019130/BDB019130.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019130/BDB019130.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM451072 IC50 2.4 nM Very high DOI: 10.7270/Q2TQ64M9 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM451072 IC50 6.9 nM Very high DOI: 10.7270/Q2TQ64M9 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM451072 IC50 17 nM High DOI: 10.7270/Q2TQ64M9 1