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US11091495, Example 228

E3L035156
Internal ID: BDB035156
Activity data available Local docking-ready structure
Dock with O75530 Dock with Q09028
Structure
/e3_file/ligand_db/generated/BDB035156/BDB035156.sdf
Basic Properties
Compound ID
E3L035156
Internal ID
BDB035156
Molecular formula
C21H18FN7O
Molecular weight
403.421000
Exact mass
403.155686
XLogP
2.9960
TPSA
93.0600
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
30 / 5
Activity summary
IC50 < 100.00000000 nM
4 activity record(s) imported
InChIKey
WUFADHRATSOXBZ-UHFFFAOYSA-N
SMILES
Cc1cc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cc(C#N)nc23)n(C)n1
Aliases
BDBM707233 (preferred) US11091495, Example 228 (source_name) BDBM707233 (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:BDBM707233 medium
; target=Histone-lysine N-methyltransferase EZH2
Q09028 RBBP4;RBAP48
Histone-binding protein RBBP4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM707233 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM707233 Open - 10.7270/Q2XK8M3P
PubChem CID152324986 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cc(C#N)nc23)n(C)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035156/BDB035156.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035156/BDB035156.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035156/BDB035156.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035156/BDB035156.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035156/BDB035156.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM707233 IC50 <100 nM High DOI: 10.7270/Q2XK8M3P 1
Histone-lysine N-methyltransferase EZH2
Q09028
E3 ligase component 		BindingDB:BDBM707233 IC50 <100 nM High DOI: 10.7270/Q2XK8M3P 1
Histone-lysine N-methyltransferase EZH2
Q09028
E3 ligase component 		BindingDB:BDBM707233 IC50 >500 nM Uncertain DOI: 10.7270/Q2XK8M3P 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM707233 IC50 >500 nM Uncertain DOI: 10.7270/Q2XK8M3P 1