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US12421228, Example 16

E3L041301
Internal ID: BDB041301
Activity data available Local docking-ready structure
Dock with O75530 Dock with Q09028
Structure
/e3_file/ligand_db/generated/BDB041301/BDB041301.sdf
Basic Properties
Compound ID
E3L041301
Internal ID
BDB041301
Molecular formula
C21H20FN7O
Molecular weight
405.437000
Exact mass
405.171336
XLogP
2.7988
TPSA
99.9500
HBA / HBD
7 / 1
Rotatable bonds
3
Heavy atoms / rings
30 / 5
Activity summary
IC50 < 100.00000000 nM
2 activity record(s) imported
InChIKey
WKUOKVRNBOKXRK-UHFFFAOYSA-N
SMILES
Cn1nc(C#N)cc1C1=CN=C(NCC2C3=C(C=CC2F)OCC3)C2=CN=NCC21
Aliases
BDBM773544 (preferred) US12421228, Example 16 (source_name) BDBM773544 (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:BDBM773544 medium
; target=Histone-lysine N-methyltransferase EZH2
Q09028 RBBP4;RBAP48
Histone-binding protein RBBP4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM773544 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM773544 Open - 10.7270/Q2NK3KVR
PubChem CID177859233 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1nc(C#N)cc1C1=CN=C(NCC2C3=C(C=CC2F)OCC3)C2=CN=NCC21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041301/BDB041301.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041301/BDB041301.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041301/BDB041301.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041301/BDB041301.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041301/BDB041301.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM773544 IC50 <100 nM High DOI: 10.7270/Q2NK3KVR 1
Histone-lysine N-methyltransferase EZH2
Q09028
E3 ligase component 		BindingDB:BDBM773544 IC50 <100 nM High DOI: 10.7270/Q2NK3KVR 1