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US9580437, Example 66

E3L013068
Internal ID: BDB013068
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB013068/BDB013068.sdf
Basic Properties
Compound ID
E3L013068
Internal ID
BDB013068
Molecular formula
C22H25N7O2
Molecular weight
419.489000
Exact mass
419.206973
XLogP
2.7980
TPSA
91.3900
HBA / HBD
7 / 1
Rotatable bonds
7
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 16.00000000 nM
6 activity record(s) imported
InChIKey
JETHJPIRTANJAT-UHFFFAOYSA-N
SMILES
COCCn1nc(C)c(-c2cnc(NCc3cccc4c3CCO4)n3cnnc23)c1C
Aliases
BDBM291751 (preferred) US9580437, Example 66 (source_name) BDBM291751 (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:BDBM291751 medium
; target=Polycomb protein EED; Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM291751 Open - 10.7270/Q29W0JNH; 10.7270/Q24T6MD7
PubChem CID121432951 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCn1nc(C)c(-c2cnc(NCc3cccc4c3CCO4)n3cnnc23)c1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013068/BDB013068.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013068/BDB013068.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013068/BDB013068.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013068/BDB013068.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013068/BDB013068.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291751 IC50 45 nM High DOI: 10.7270/Q24T6MD7 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291751 IC50 16 nM High DOI: 10.7270/Q24T6MD7 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291751 IC50 80 nM High DOI: 10.7270/Q24T6MD7 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM291751 IC50 16 nM High DOI: 10.7270/Q29W0JNH 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM291751 IC50 80 nM High DOI: 10.7270/Q29W0JNH 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM291751 IC50 45 nM High DOI: 10.7270/Q29W0JNH 1