< Back to small molecule database

US9580437, Example 88

E3L013090
Internal ID: BDB013090
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB013090/BDB013090.sdf
Basic Properties
Compound ID
E3L013090
Internal ID
BDB013090
Molecular formula
C20H20N8O
Molecular weight
388.435000
Exact mass
388.176007
XLogP
2.1943
TPSA
93.3600
HBA / HBD
8 / 1
Rotatable bonds
5
Heavy atoms / rings
29 / 5
Activity summary
IC50 unknown 26.00000000 nM
6 activity record(s) imported
InChIKey
JQTMERFVMVOYDH-UHFFFAOYSA-N
SMILES
CN(C)c1ncc(-c2cnc(NCc3cccc4c3CCO4)n3cnnc23)cn1
Aliases
BDBM291773 (preferred) US9580437, Example 88 (source_name) BDBM291773 (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:BDBM291773 medium
; target=Polycomb protein EED; Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM291773 Open - 10.7270/Q29W0JNH; 10.7270/Q24T6MD7
PubChem CID121432862 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)c1ncc(-c2cnc(NCc3cccc4c3CCO4)n3cnnc23)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013090/BDB013090.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013090/BDB013090.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013090/BDB013090.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013090/BDB013090.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013090/BDB013090.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291773 IC50 26 nM High DOI: 10.7270/Q24T6MD7 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291773 IC50 35 nM High DOI: 10.7270/Q24T6MD7 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291773 IC50 238 nM Moderate DOI: 10.7270/Q24T6MD7 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM291773 IC50 35 nM High DOI: 10.7270/Q29W0JNH 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM291773 IC50 26 nM High DOI: 10.7270/Q29W0JNH 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM291773 IC50 238 nM Moderate DOI: 10.7270/Q29W0JNH 1