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US9580437, Example 214

E3L013215
Internal ID: BDB013215
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB013215/BDB013215.sdf
Basic Properties
Compound ID
E3L013215
Internal ID
BDB013215
Molecular formula
C21H17N5O3S
Molecular weight
419.466000
Exact mass
419.105210
XLogP
3.5531
TPSA
102.3900
HBA / HBD
7 / 1
Rotatable bonds
5
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 22.00000000 nM
4 activity record(s) imported
InChIKey
ZCKREKXDGMDDHF-UHFFFAOYSA-N
SMILES
CS(=O)(=O)c1ccc(-c2cnc(NCc3cccc4occc34)n3cnnc23)cc1
Aliases
BDBM291899 (preferred) US9580437, Example 214 (source_name) BDBM291899 (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:BDBM291899 medium
; target=Polycomb protein EED; Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM291899 Open - 10.7270/Q29W0JNH; 10.7270/Q24T6MD7
PubChem CID121432897 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CS(=O)(=O)c1ccc(-c2cnc(NCc3cccc4occc34)n3cnnc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013215/BDB013215.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013215/BDB013215.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013215/BDB013215.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013215/BDB013215.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013215/BDB013215.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291899 IC50 22 nM High DOI: 10.7270/Q24T6MD7 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291899 IC50 37 nM High DOI: 10.7270/Q24T6MD7 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM291899 IC50 22 nM High DOI: 10.7270/Q29W0JNH 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM291899 IC50 37 nM High DOI: 10.7270/Q29W0JNH 1