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US9580437, Example 109

E3L013111
Internal ID: BDB013111
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB013111/BDB013111.sdf
Basic Properties
Compound ID
E3L013111
Internal ID
BDB013111
Molecular formula
C25H26N8O2
Molecular weight
470.537000
Exact mass
470.217872
XLogP
1.7076
TPSA
109.5700
HBA / HBD
8 / 2
Rotatable bonds
7
Heavy atoms / rings
35 / 6
Activity summary
IC50 unknown 8.80000000 nM
6 activity record(s) imported
InChIKey
IHFLNORWUOBGOO-UHFFFAOYSA-N
SMILES
O=C1CN(CCc2ccc(-c3cnc(NCc4cccc5c4CCO5)n4cnnc34)cn2)CCN1
Aliases
BDBM291794 (preferred) US9580437, Example 109 (source_name) BDBM291794 (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:BDBM291794 medium
; target=Polycomb protein EED; Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM291794 Open - 10.7270/Q29W0JNH; 10.7270/Q24T6MD7
PubChem CID121432890 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CN(CCc2ccc(-c3cnc(NCc4cccc5c4CCO5)n4cnnc34)cn2)CCN1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013111/BDB013111.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013111/BDB013111.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013111/BDB013111.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013111/BDB013111.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013111/BDB013111.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291794 IC50 14 nM High DOI: 10.7270/Q24T6MD7 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291794 IC50 8.8 nM Very high DOI: 10.7270/Q24T6MD7 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291794 IC50 1208 nM Low DOI: 10.7270/Q24T6MD7 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM291794 IC50 8.8 nM Very high DOI: 10.7270/Q29W0JNH 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM291794 IC50 14 nM High DOI: 10.7270/Q29W0JNH 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM291794 IC50 1208 nM Low DOI: 10.7270/Q29W0JNH 1