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US9580437, Example 40

E3L013042
Internal ID: BDB013042
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB013042/BDB013042.sdf
Basic Properties
Compound ID
E3L013042
Internal ID
BDB013042
Molecular formula
C22H22N6O4S
Molecular weight
466.523000
Exact mass
466.142324
XLogP
1.6089
TPSA
130.7400
HBA / HBD
8 / 3
Rotatable bonds
8
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 56.00000000 nM
6 activity record(s) imported
InChIKey
NPPOEFFPKZTXHG-UHFFFAOYSA-N
SMILES
O=S(=O)(NCCO)c1ccc(-c2cnc(NCc3cccc4c3CCO4)n3cnnc23)cc1
Aliases
BDBM291725 (preferred) US9580437, Example 40 (source_name) BDBM291725 (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:BDBM291725 medium
; target=Polycomb protein EED; Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM291725 Open - 10.7270/Q29W0JNH; 10.7270/Q24T6MD7
PubChem CID121432833 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=S(=O)(NCCO)c1ccc(-c2cnc(NCc3cccc4c3CCO4)n3cnnc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013042/BDB013042.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013042/BDB013042.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013042/BDB013042.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013042/BDB013042.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013042/BDB013042.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291725 IC50 57 nM High DOI: 10.7270/Q24T6MD7 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291725 IC50 1337 nM Low DOI: 10.7270/Q24T6MD7 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291725 IC50 56 nM High DOI: 10.7270/Q24T6MD7 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM291725 IC50 57 nM High DOI: 10.7270/Q29W0JNH 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM291725 IC50 56 nM High DOI: 10.7270/Q29W0JNH 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM291725 IC50 1337 nM Low DOI: 10.7270/Q29W0JNH 1