< Back to small molecule database

US9580437, Example 108

E3L013110
Internal ID: BDB013110
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB013110/BDB013110.sdf
Basic Properties
Compound ID
E3L013110
Internal ID
BDB013110
Molecular formula
C27H30N8O2
Molecular weight
498.591000
Exact mass
498.249172
XLogP
2.4399
TPSA
100.7800
HBA / HBD
8 / 1
Rotatable bonds
7
Heavy atoms / rings
37 / 6
Activity summary
IC50 unknown 6.70000000 nM
6 activity record(s) imported
InChIKey
GHHHISNURKFXLX-UHFFFAOYSA-N
SMILES
CC(=O)N1CCN(CCc2ccc(-c3cnc(NCc4cccc5c4CCO5)n4cnnc34)cn2)CC1
Aliases
BDBM291793 (preferred) US9580437, Example 108 (source_name) BDBM291793 (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:BDBM291793 medium
; target=Polycomb protein EED; Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM291793 Open - 10.7270/Q29W0JNH; 10.7270/Q24T6MD7
PubChem CID121432886 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCN(CCc2ccc(-c3cnc(NCc4cccc5c4CCO5)n4cnnc34)cn2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013110/BDB013110.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013110/BDB013110.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013110/BDB013110.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013110/BDB013110.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013110/BDB013110.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291793 IC50 173 nM Moderate DOI: 10.7270/Q24T6MD7 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291793 IC50 11 nM High DOI: 10.7270/Q24T6MD7 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291793 IC50 6.7 nM Very high DOI: 10.7270/Q24T6MD7 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM291793 IC50 6.7 nM Very high DOI: 10.7270/Q29W0JNH 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM291793 IC50 11 nM High DOI: 10.7270/Q29W0JNH 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM291793 IC50 173 nM Moderate DOI: 10.7270/Q29W0JNH 1