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US11091495, Example 90

E3L021248
Internal ID: BDB021248
Activity data available Local docking-ready structure
Dock with O75530 Dock with Q09028
Structure
/e3_file/ligand_db/generated/BDB021248/BDB021248.sdf
Basic Properties
Compound ID
E3L021248
Internal ID
BDB021248
Molecular formula
C28H27FN6O
Molecular weight
482.563000
Exact mass
482.223038
XLogP
5.1109
TPSA
78.4800
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
36 / 6
Activity summary
IC50 < 100.00000000 nM
10 activity record(s) imported
InChIKey
NJZZEOZWMRKMKY-UHFFFAOYSA-N
SMILES
CC(c1ccc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cc(C#N)nc23)cc1)N1CCCC1
Aliases
BDBM513729 (preferred) US11091495, Example 90 (source_name) BDBM513729 (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:BDBM513729 medium
; target=Histone-lysine N-methyltransferase EZH2; Polycomb protein EED
Q09028 RBBP4;RBAP48
Histone-binding protein RBBP4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM513729 medium
; target=Histone-lysine N-methyltransferase EZH2; Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM513729 Open - 10.7270/Q2V69NQ4; 10.7270/Q2J969K9; 10.7270/Q2XK8M3P; 10.7270/Q2HQ43R4
PubChem CID155788020 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(c1ccc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cc(C#N)nc23)cc1)N1CCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021248/BDB021248.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021248/BDB021248.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021248/BDB021248.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021248/BDB021248.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021248/BDB021248.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM513729 IC50 <100 nM High DOI: 10.7270/Q2V69NQ4 1
Histone-lysine N-methyltransferase EZH2
Q09028
E3 ligase component 		BindingDB:BDBM513729 IC50 <100 nM High DOI: 10.7270/Q2J969K9 2 source records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM513729 IC50 <100 nM High DOI: 10.7270/Q2J969K9 2 source records
Histone-lysine N-methyltransferase EZH2
Q09028
E3 ligase component 		BindingDB:BDBM513729 IC50 <100 nM High DOI: 10.7270/Q2V69NQ4 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM513729 IC50 <100 nM High DOI: 10.7270/Q2XK8M3P 1
Histone-lysine N-methyltransferase EZH2
Q09028
E3 ligase component 		BindingDB:BDBM513729 IC50 <100 nM High DOI: 10.7270/Q2XK8M3P 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM513729 IC50 <100 nM High DOI: 10.7270/Q2HQ43R4 1
Polycomb protein EED
Q09028
E3 ligase component 		BindingDB:BDBM513729 IC50 <100 nM High DOI: 10.7270/Q2HQ43R4 1