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US9580437, Example 217

E3L013218
Internal ID: BDB013218
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB013218/BDB013218.sdf
Basic Properties
Compound ID
E3L013218
Internal ID
BDB013218
Molecular formula
C20H15N5O
Molecular weight
341.374000
Exact mass
341.127660
XLogP
4.1496
TPSA
68.2500
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
26 / 5
Activity summary
IC50 unknown 111.00000000 nM
4 activity record(s) imported
InChIKey
IZOARSUTSNEABS-UHFFFAOYSA-N
SMILES
c1ccc(-c2cnc(NCc3cccc4occc34)n3cnnc23)cc1
Aliases
BDBM291902 (preferred) US9580437, Example 217 (source_name) BDBM291902 (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:BDBM291902 medium
; target=Polycomb protein EED; Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM291902 Open - 10.7270/Q29W0JNH; 10.7270/Q24T6MD7
PubChem CID121433022 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready c1ccc(-c2cnc(NCc3cccc4occc34)n3cnnc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013218/BDB013218.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013218/BDB013218.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013218/BDB013218.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013218/BDB013218.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013218/BDB013218.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291902 IC50 363 nM Moderate DOI: 10.7270/Q24T6MD7 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291902 IC50 111 nM Moderate DOI: 10.7270/Q24T6MD7 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM291902 IC50 111 nM Moderate DOI: 10.7270/Q29W0JNH 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM291902 IC50 363 nM Moderate DOI: 10.7270/Q29W0JNH 1