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US11485738, Example 23

E3L028597
Internal ID: BDB028597
Activity data available Local docking-ready structure
Dock with O75530 Dock with Q09028
Structure
/e3_file/ligand_db/generated/BDB028597/BDB028597.sdf
Basic Properties
Compound ID
E3L028597
Internal ID
BDB028597
Molecular formula
C23H22FN7O
Molecular weight
431.475000
Exact mass
431.186987
XLogP
4.0399
TPSA
93.0600
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 300.00000000 nM
4 activity record(s) imported
InChIKey
ZDBPLSPFJZAYOW-UHFFFAOYSA-N
SMILES
Cc1nn(C(C)C)cc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cc(C#N)nc12
Aliases
BDBM580139 (preferred) US11485738, Example 23 (source_name) BDBM580139 (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:BDBM580139 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:BDBM580139 medium
; target=Histone-lysine N-methyltransferase EZH2; Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM580139 Open - 10.7270/Q2XK8M3P; 10.7270/Q2HQ43R4
PubChem CID139371257 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nn(C(C)C)cc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cc(C#N)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028597/BDB028597.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028597/BDB028597.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028597/BDB028597.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028597/BDB028597.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028597/BDB028597.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
Q09028
E3 ligase component 		BindingDB:BDBM580139 IC50 300 nM Moderate DOI: 10.7270/Q2XK8M3P 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM580139 IC50 300 nM Moderate DOI: 10.7270/Q2XK8M3P 1
Polycomb protein EED
Q09028
E3 ligase component 		BindingDB:BDBM580139 IC50 300 nM Moderate DOI: 10.7270/Q2HQ43R4 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM580139 IC50 300 nM Moderate DOI: 10.7270/Q2HQ43R4 1