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US9580437, Example 245

E3L013245
Internal ID: BDB013245
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB013245/BDB013245.sdf
Basic Properties
Compound ID
E3L013245
Internal ID
BDB013245
Molecular formula
C19H18FN7O
Molecular weight
379.399000
Exact mass
379.155686
XLogP
2.5193
TPSA
82.1600
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
28 / 5
Activity summary
IC50 unknown 67.00000000 nM
4 activity record(s) imported
InChIKey
BPVVBXTWDZKTIU-UHFFFAOYSA-N
SMILES
Cc1ncc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)n1C
Aliases
BDBM291930 (preferred) US9580437, Example 245 (source_name) BDBM291930 (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:BDBM291930 medium
; target=Polycomb protein EED; Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM291930 Open - 10.7270/Q29W0JNH; 10.7270/Q24T6MD7
PubChem CID121433032 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ncc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)n1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013245/BDB013245.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013245/BDB013245.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013245/BDB013245.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013245/BDB013245.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013245/BDB013245.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291930 IC50 223 nM Moderate DOI: 10.7270/Q24T6MD7 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291930 IC50 67 nM High DOI: 10.7270/Q24T6MD7 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM291930 IC50 223 nM Moderate DOI: 10.7270/Q29W0JNH 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM291930 IC50 67 nM High DOI: 10.7270/Q29W0JNH 1