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US10676479, Example 100

E3L019128
Internal ID: BDB019128
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB019128/BDB019128.sdf
Basic Properties
Compound ID
E3L019128
Internal ID
BDB019128
Molecular formula
C23H21FN4O5S2
Molecular weight
516.576000
Exact mass
516.093740
XLogP
2.8894
TPSA
119.7300
HBA / HBD
8 / 1
Rotatable bonds
6
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 0.40000000 nM
4 activity record(s) imported
InChIKey
JOAXXJJQMAVHPP-UHFFFAOYSA-N
SMILES
CS(=O)(=O)c1ccc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnc(S(C)(=O)=O)c23)cc1
Aliases
BDBM451070 (preferred) US10676479, Example 100 (source_name) BDBM451070 (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:BDBM451070 medium
; target=Polycomb protein EED; Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM451070 Open - 10.1021/acs.jmedchem.0c00479; 10.7270/Q2TQ64M9 PMID: 32580550
PubChem CID139346201 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CS(=O)(=O)c1ccc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnc(S(C)(=O)=O)c23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019128/BDB019128.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019128/BDB019128.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019128/BDB019128.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019128/BDB019128.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019128/BDB019128.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM451070 IC50 0.6 nM Very high DOI: 10.7270/Q2TQ64M9 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM451070 IC50 4.5 nM Very high DOI: 10.7270/Q2TQ64M9 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM451070 IC50 5 nM Very high DOI: 10.7270/Q2TQ64M9 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM451070 IC50 0.4 nM Very high DOI: 10.1021/acs.jmedchem.0c00479
PMID: 32580550 		1