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US12421228, Example 57

E3L041341
Internal ID: BDB041341
Activity data available Local docking-ready structure
Dock with O75530 Dock with Q09028
Structure
/e3_file/ligand_db/generated/BDB041341/BDB041341.sdf
Basic Properties
Compound ID
E3L041341
Internal ID
BDB041341
Molecular formula
C22H21FN6O2
Molecular weight
420.448000
Exact mass
420.171002
XLogP
3.4284
TPSA
86.9800
HBA / HBD
7 / 1
Rotatable bonds
5
Heavy atoms / rings
31 / 5
Activity summary
IC50 > 250.00000000 nM
2 activity record(s) imported
InChIKey
BSADBCJLAGZTDC-UHFFFAOYSA-N
SMILES
COc1ncnc2c(NCc3c(F)ccc4c3CCO4)ncc(-c3cc(C)nn3C)c12
Aliases
BDBM773584 (preferred) US12421228, Example 57 (source_name) BDBM773584 (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:BDBM773584 medium
; target=Histone-lysine N-methyltransferase EZH2
Q09028 RBBP4;RBAP48
Histone-binding protein RBBP4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM773584 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM773584 Open - 10.7270/Q2NK3KVR
PubChem CID155235179 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ncnc2c(NCc3c(F)ccc4c3CCO4)ncc(-c3cc(C)nn3C)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041341/BDB041341.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041341/BDB041341.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041341/BDB041341.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041341/BDB041341.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041341/BDB041341.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
Q09028
E3 ligase component 		BindingDB:BDBM773584 IC50 >250 nM Uncertain DOI: 10.7270/Q2NK3KVR 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM773584 IC50 >250 nM Uncertain DOI: 10.7270/Q2NK3KVR 1