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US12252493, Example 2

E3L036233
Internal ID: BDB036233
Activity data available Local docking-ready structure
Dock with O75530 Dock with Q09028
Structure
/e3_file/ligand_db/generated/BDB036233/BDB036233.sdf
Basic Properties
Compound ID
E3L036233
Internal ID
BDB036233
Molecular formula
C24H23FN4O4S
Molecular weight
482.537000
Exact mass
482.142404
XLogP
3.2866
TPSA
105.8200
HBA / HBD
7 / 2
Rotatable bonds
6
Heavy atoms / rings
34 / 5
Activity summary
IC50 < 250.00000000 nM
2 activity record(s) imported
InChIKey
DULHIKBIAKGJGD-UHFFFAOYSA-N
SMILES
Cc1cc(S(C)(=O)=O)ccc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cc(CO)nc12
Aliases
BDBM727044 (preferred) US12252493, Example 2 (source_name) BDBM727044 (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:BDBM727044 medium
; target=Histone-lysine N-methyltransferase EZH2
Q09028 RBBP4;RBAP48
Histone-binding protein RBBP4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM727044 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM727044 Open - 10.7270/Q2TB1CF8
PubChem CID155369227 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(S(C)(=O)=O)ccc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cc(CO)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036233/BDB036233.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036233/BDB036233.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036233/BDB036233.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036233/BDB036233.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036233/BDB036233.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM727044 IC50 <250 nM Uncertain DOI: 10.7270/Q2TB1CF8 1
Histone-lysine N-methyltransferase EZH2
Q09028
E3 ligase component 		BindingDB:BDBM727044 IC50 <250 nM Uncertain DOI: 10.7270/Q2TB1CF8 1