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US9580437, Example 84

E3L013086
Internal ID: BDB013086
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB013086/BDB013086.sdf
Basic Properties
Compound ID
E3L013086
Internal ID
BDB013086
Molecular formula
C21H20N6O2
Molecular weight
388.431000
Exact mass
388.164774
XLogP
2.7866
TPSA
97.4600
HBA / HBD
7 / 2
Rotatable bonds
5
Heavy atoms / rings
29 / 5
Activity summary
IC50 unknown 6.30000000 nM
6 activity record(s) imported
InChIKey
AVQNQRHKXOPEQK-UHFFFAOYSA-N
SMILES
CC(O)c1ccc(-c2cnc(NCc3cccc4c3CCO4)n3cnnc23)cn1
Aliases
BDBM291769 (preferred) US9580437, Example 84 (source_name) BDBM291769 (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:BDBM291769 medium
; target=Polycomb protein EED; Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM291769 Open - 10.7270/Q29W0JNH; 10.7270/Q24T6MD7
PubChem CID121432838 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(O)c1ccc(-c2cnc(NCc3cccc4c3CCO4)n3cnnc23)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013086/BDB013086.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013086/BDB013086.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013086/BDB013086.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013086/BDB013086.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013086/BDB013086.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291769 IC50 13 nM High DOI: 10.7270/Q24T6MD7 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291769 IC50 148 nM Moderate DOI: 10.7270/Q24T6MD7 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291769 IC50 6.3 nM Very high DOI: 10.7270/Q24T6MD7 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM291769 IC50 13 nM High DOI: 10.7270/Q29W0JNH 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM291769 IC50 6.3 nM Very high DOI: 10.7270/Q29W0JNH 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM291769 IC50 148 nM Moderate DOI: 10.7270/Q29W0JNH 1