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US11091495, Example 161

E3L035078
Internal ID: BDB035078
Activity data available Local docking-ready structure
Dock with O75530 Dock with Q09028
Structure
/e3_file/ligand_db/generated/BDB035078/BDB035078.sdf
Basic Properties
Compound ID
E3L035078
Internal ID
BDB035078
Molecular formula
C25H22FN5O3
Molecular weight
459.481000
Exact mass
459.170668
XLogP
3.9793
TPSA
93.7000
HBA / HBD
7 / 1
Rotatable bonds
8
Heavy atoms / rings
34 / 5
Activity summary
IC50 < 100.00000000 nM
2 activity record(s) imported
InChIKey
MZXOMPJHIVKHRJ-UHFFFAOYSA-N
SMILES
COCCOc1ccc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cc(C#N)nc23)cc1
Aliases
BDBM707095 (preferred) US11091495, Example 161 (source_name) BDBM707095 (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:BDBM707095 medium
; target=Histone-lysine N-methyltransferase EZH2
Q09028 RBBP4;RBAP48
Histone-binding protein RBBP4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM707095 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM707095 Open - 10.7270/Q2XK8M3P
PubChem CID156050906 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCOc1ccc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cc(C#N)nc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035078/BDB035078.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035078/BDB035078.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035078/BDB035078.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035078/BDB035078.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035078/BDB035078.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
Q09028
E3 ligase component 		BindingDB:BDBM707095 IC50 <100 nM High DOI: 10.7270/Q2XK8M3P 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM707095 IC50 <100 nM High DOI: 10.7270/Q2XK8M3P 1