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US9580437, Example 119

E3L013121
Internal ID: BDB013121
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB013121/BDB013121.sdf
Basic Properties
Compound ID
E3L013121
Internal ID
BDB013121
Molecular formula
C22H19FN6O
Molecular weight
402.433000
Exact mass
402.160437
XLogP
3.7498
TPSA
77.2300
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
30 / 6
Activity summary
IC50 unknown 4.00000000 nM
6 activity record(s) imported
InChIKey
DHZFRVBZKIOBEV-UHFFFAOYSA-N
SMILES
Fc1ccc2c(c1CNc1ncc(-c3ccc(C4CC4)nc3)c3nncn13)CCO2
Aliases
BDBM291804 (preferred) US9580437, Example 119 (source_name) BDBM291804 (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:BDBM291804 medium
; target=Polycomb protein EED; Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM291804 Open - 10.7270/Q29W0JNH; 10.7270/Q24T6MD7
PubChem CID121432881 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Fc1ccc2c(c1CNc1ncc(-c3ccc(C4CC4)nc3)c3nncn13)CCO2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013121/BDB013121.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013121/BDB013121.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013121/BDB013121.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013121/BDB013121.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013121/BDB013121.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291804 IC50 6.6 nM Very high DOI: 10.7270/Q24T6MD7 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291804 IC50 4 nM Very high DOI: 10.7270/Q24T6MD7 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291804 IC50 11 nM High DOI: 10.7270/Q24T6MD7 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM291804 IC50 4 nM Very high DOI: 10.7270/Q29W0JNH 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM291804 IC50 11 nM High DOI: 10.7270/Q29W0JNH 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM291804 IC50 6.6 nM Very high DOI: 10.7270/Q29W0JNH 1