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US10676479, Example 10

E3L019040
Internal ID: BDB019040
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB019040/BDB019040.sdf
Basic Properties
Compound ID
E3L019040
Internal ID
BDB019040
Molecular formula
C22H20FN5O3S
Molecular weight
453.499000
Exact mass
453.127089
XLogP
3.1893
TPSA
98.4800
HBA / HBD
7 / 1
Rotatable bonds
5
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 1.80000000 nM
4 activity record(s) imported
InChIKey
UNASHSXBPRWRBJ-UHFFFAOYSA-N
SMILES
Cc1ncccc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cnc(S(C)(=O)=O)c12
Aliases
BDBM450978 (preferred) US10676479, Example 10 (source_name) BDBM450978 (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:BDBM450978 medium
; target=Polycomb protein EED; Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM450978 Open - 10.1021/acs.jmedchem.0c00479; 10.7270/Q2TQ64M9 PMID: 32580550
PubChem CID139346214 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ncccc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cnc(S(C)(=O)=O)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019040/BDB019040.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019040/BDB019040.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019040/BDB019040.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019040/BDB019040.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019040/BDB019040.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM450978 IC50 7 nM Very high DOI: 10.7270/Q2TQ64M9 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM450978 IC50 8.5 nM Very high DOI: 10.7270/Q2TQ64M9 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM450978 IC50 2 nM Very high DOI: 10.7270/Q2TQ64M9 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM450978 IC50 1.8 nM Very high DOI: 10.1021/acs.jmedchem.0c00479
PMID: 32580550 		1