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US9580437, Example 72

E3L013074
Internal ID: BDB013074
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB013074/BDB013074.sdf
Basic Properties
Compound ID
E3L013074
Internal ID
BDB013074
Molecular formula
C26H26FN7O2
Molecular weight
487.539000
Exact mass
487.213201
XLogP
2.8650
TPSA
87.8900
HBA / HBD
7 / 1
Rotatable bonds
5
Heavy atoms / rings
36 / 6
Activity summary
IC50 unknown 9.30000000 nM
6 activity record(s) imported
InChIKey
YHLPAOMAIKCDDI-UHFFFAOYSA-N
SMILES
CN1CCN(C(=O)c2ccc(-c3cnc(NCc4c(F)ccc5c4CCO5)n4cnnc34)cc2)CC1
Aliases
BDBM291757 (preferred) US9580437, Example 72 (source_name) BDBM291757 (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:BDBM291757 medium
; target=Polycomb protein EED; Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM291757 Open - 10.7270/Q29W0JNH; 10.7270/Q24T6MD7
PubChem CID121432845 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(C(=O)c2ccc(-c3cnc(NCc4c(F)ccc5c4CCO5)n4cnnc34)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013074/BDB013074.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013074/BDB013074.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013074/BDB013074.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013074/BDB013074.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013074/BDB013074.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291757 IC50 18 nM High DOI: 10.7270/Q24T6MD7 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291757 IC50 9.3 nM Very high DOI: 10.7270/Q24T6MD7 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291757 IC50 9.7 nM Very high DOI: 10.7270/Q24T6MD7 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM291757 IC50 9.3 nM Very high DOI: 10.7270/Q29W0JNH 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM291757 IC50 9.7 nM Very high DOI: 10.7270/Q29W0JNH 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM291757 IC50 18 nM High DOI: 10.7270/Q29W0JNH 1