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US9580437, Example 219

E3L013220
Internal ID: BDB013220
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB013220/BDB013220.sdf
Basic Properties
Compound ID
E3L013220
Internal ID
BDB013220
Molecular formula
C23H21FN6O
Molecular weight
416.460000
Exact mass
416.176088
XLogP
4.3503
TPSA
71.4900
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 6.50000000 nM
6 activity record(s) imported
InChIKey
WLVXOPOWSHFTFD-UHFFFAOYSA-N
SMILES
CN(C)Cc1ccc(-c2cnc(NCc3c(F)ccc4occc34)n3cnnc23)cc1
Aliases
BDBM291904 (preferred) US9580437, Example 219 (source_name) BDBM291904 (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:BDBM291904 medium
; target=Polycomb protein EED; Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM291904 Open - 10.7270/Q29W0JNH; 10.7270/Q24T6MD7
PubChem CID121433105 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)Cc1ccc(-c2cnc(NCc3c(F)ccc4occc34)n3cnnc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013220/BDB013220.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013220/BDB013220.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013220/BDB013220.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013220/BDB013220.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013220/BDB013220.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291904 IC50 6.8 nM Very high DOI: 10.7270/Q24T6MD7 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291904 IC50 7.9 nM Very high DOI: 10.7270/Q24T6MD7 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291904 IC50 6.5 nM Very high DOI: 10.7270/Q24T6MD7 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM291904 IC50 6.5 nM Very high DOI: 10.7270/Q29W0JNH 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM291904 IC50 6.8 nM Very high DOI: 10.7270/Q29W0JNH 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM291904 IC50 7.9 nM Very high DOI: 10.7270/Q29W0JNH 1