< Back to small molecule database

US9580437, Example 36

E3L013038
Internal ID: BDB013038
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB013038/BDB013038.sdf
Basic Properties
Compound ID
E3L013038
Internal ID
BDB013038
Molecular formula
C25H28N8O
Molecular weight
456.554000
Exact mass
456.238608
XLogP
2.7935
TPSA
83.7100
HBA / HBD
8 / 1
Rotatable bonds
5
Heavy atoms / rings
34 / 6
Activity summary
IC50 unknown 18.00000000 nM
6 activity record(s) imported
InChIKey
YOHCSVVQVICFEW-UHFFFAOYSA-N
SMILES
Cc1cc(-c2cnc(NCc3cccc4c3CCO4)n3cnnc23)cnc1N1CCN(C)CC1
Aliases
BDBM291721 (preferred) US9580437, Example 36 (source_name) BDBM291721 (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:BDBM291721 medium
; target=Polycomb protein EED; Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM291721 Open - 10.7270/Q29W0JNH; 10.7270/Q24T6MD7
PubChem CID121432928 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(-c2cnc(NCc3cccc4c3CCO4)n3cnnc23)cnc1N1CCN(C)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013038/BDB013038.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013038/BDB013038.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013038/BDB013038.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013038/BDB013038.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013038/BDB013038.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291721 IC50 22 nM High DOI: 10.7270/Q24T6MD7 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291721 IC50 18 nM High DOI: 10.7270/Q24T6MD7 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291721 IC50 68 nM High DOI: 10.7270/Q24T6MD7 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM291721 IC50 68 nM High DOI: 10.7270/Q29W0JNH 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM291721 IC50 22 nM High DOI: 10.7270/Q29W0JNH 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM291721 IC50 18 nM High DOI: 10.7270/Q29W0JNH 1