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US9580437, Example 39

E3L013041
Internal ID: BDB013041
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB013041/BDB013041.sdf
Basic Properties
Compound ID
E3L013041
Internal ID
BDB013041
Molecular formula
C21H18F2N6O3S
Molecular weight
472.477000
Exact mass
472.112916
XLogP
2.9880
TPSA
110.5100
HBA / HBD
7 / 2
Rotatable bonds
6
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 18.00000000 nM
6 activity record(s) imported
InChIKey
VLICJCBHZFTWEH-UHFFFAOYSA-N
SMILES
CS(=O)(=O)Nc1ccc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)cc1F
Aliases
BDBM291724 (preferred) US9580437, Example 39 (source_name) BDBM291724 (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:BDBM291724 medium
; target=Polycomb protein EED; Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM291724 Open - 10.7270/Q29W0JNH; 10.7270/Q24T6MD7
PubChem CID121432832 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CS(=O)(=O)Nc1ccc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)cc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013041/BDB013041.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013041/BDB013041.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013041/BDB013041.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013041/BDB013041.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013041/BDB013041.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291724 IC50 23 nM High DOI: 10.7270/Q24T6MD7 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291724 IC50 18 nM High DOI: 10.7270/Q24T6MD7 2 source records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM291724 IC50 18 nM High DOI: 10.7270/Q29W0JNH 2 source records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM291724 IC50 23 nM High DOI: 10.7270/Q29W0JNH 1