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US9580437, Example 116

E3L013118
Internal ID: BDB013118
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB013118/BDB013118.sdf
Basic Properties
Compound ID
E3L013118
Internal ID
BDB013118
Molecular formula
C20H17FN6O
Molecular weight
376.395000
Exact mass
376.144787
XLogP
3.1808
TPSA
77.2300
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
28 / 5
Activity summary
IC50 unknown 4.70000000 nM
6 activity record(s) imported
InChIKey
HDSWNQKFXBYHKU-UHFFFAOYSA-N
SMILES
Cc1cc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)ccn1
Aliases
BDBM291801 (preferred) US9580437, Example 116 (source_name) BDBM291801 (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:BDBM291801 medium
; target=Polycomb protein EED; Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM291801 Open - 10.7270/Q29W0JNH; 10.7270/Q24T6MD7
PubChem CID121432849 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)ccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013118/BDB013118.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013118/BDB013118.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013118/BDB013118.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013118/BDB013118.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013118/BDB013118.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291801 IC50 7.2 nM Very high DOI: 10.7270/Q24T6MD7 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291801 IC50 4.7 nM Very high DOI: 10.7270/Q24T6MD7 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291801 IC50 7.6 nM Very high DOI: 10.7270/Q24T6MD7 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM291801 IC50 7.6 nM Very high DOI: 10.7270/Q29W0JNH 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM291801 IC50 4.7 nM Very high DOI: 10.7270/Q29W0JNH 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM291801 IC50 7.2 nM Very high DOI: 10.7270/Q29W0JNH 1