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US9580437, Example 144

E3L013146
Internal ID: BDB013146
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB013146/BDB013146.sdf
Basic Properties
Compound ID
E3L013146
Internal ID
BDB013146
Molecular formula
C20H20FN7O
Molecular weight
393.426000
Exact mass
393.171336
XLogP
3.2548
TPSA
82.1600
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
29 / 5
Activity summary
IC50 unknown 6.30000000 nM
6 activity record(s) imported
InChIKey
QUSVMVJIKBQQRZ-UHFFFAOYSA-N
SMILES
CC(C)n1nccc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12
Aliases
BDBM291829 (preferred) US9580437, Example 144 (source_name) BDBM291829 (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:BDBM291829 medium
; target=Polycomb protein EED; Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM291829 Open - 10.7270/Q29W0JNH; 10.7270/Q24T6MD7
PubChem CID121432976 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)n1nccc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013146/BDB013146.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013146/BDB013146.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013146/BDB013146.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013146/BDB013146.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013146/BDB013146.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291829 IC50 68 nM High DOI: 10.7270/Q24T6MD7 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291829 IC50 6.3 nM Very high DOI: 10.7270/Q24T6MD7 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291829 IC50 18 nM High DOI: 10.7270/Q24T6MD7 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM291829 IC50 68 nM High DOI: 10.7270/Q29W0JNH 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM291829 IC50 18 nM High DOI: 10.7270/Q29W0JNH 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM291829 IC50 6.3 nM Very high DOI: 10.7270/Q29W0JNH 1