< Back to small molecule database

US9580437, Example 212

E3L013213
Internal ID: BDB013213
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB013213/BDB013213.sdf
Basic Properties
Compound ID
E3L013213
Internal ID
BDB013213
Molecular formula
C24H24N8O
Molecular weight
440.511000
Exact mass
440.207307
XLogP
3.2964
TPSA
87.6200
HBA / HBD
8 / 1
Rotatable bonds
5
Heavy atoms / rings
33 / 6
Activity summary
IC50 unknown 31.00000000 nM
4 activity record(s) imported
InChIKey
PXMQJBGRPMXBMB-UHFFFAOYSA-N
SMILES
CN1CCN(c2cc(-c3cnc(NCc4cccc5occc45)n4cnnc34)ccn2)CC1
Aliases
BDBM291897 (preferred) US9580437, Example 212 (source_name) BDBM291897 (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:BDBM291897 medium
; target=Polycomb protein EED; Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM291897 Open - 10.7270/Q29W0JNH; 10.7270/Q24T6MD7
PubChem CID121433018 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(c2cc(-c3cnc(NCc4cccc5occc45)n4cnnc34)ccn2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013213/BDB013213.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013213/BDB013213.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013213/BDB013213.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013213/BDB013213.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013213/BDB013213.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291897 IC50 31 nM High DOI: 10.7270/Q24T6MD7 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291897 IC50 34 nM High DOI: 10.7270/Q24T6MD7 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM291897 IC50 31 nM High DOI: 10.7270/Q29W0JNH 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM291897 IC50 34 nM High DOI: 10.7270/Q29W0JNH 1