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US9580437, Example 105

E3L013107
Internal ID: BDB013107
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB013107/BDB013107.sdf
Basic Properties
Compound ID
E3L013107
Internal ID
BDB013107
Molecular formula
C24H24N8O2
Molecular weight
456.510000
Exact mass
456.202222
XLogP
1.9779
TPSA
109.5700
HBA / HBD
8 / 2
Rotatable bonds
5
Heavy atoms / rings
34 / 6
Activity summary
IC50 unknown 27.00000000 nM
6 activity record(s) imported
InChIKey
MGRZABWUDJKVOB-UHFFFAOYSA-N
SMILES
Cc1cc(-c2cnc(NCc3cccc4c3CCO4)n3cnnc23)cnc1N1CCNC(=O)C1
Aliases
BDBM291790 (preferred) US9580437, Example 105 (source_name) BDBM291790 (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:BDBM291790 medium
; target=Polycomb protein EED; Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM291790 Open - 10.7270/Q29W0JNH; 10.7270/Q24T6MD7
PubChem CID121432948 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(-c2cnc(NCc3cccc4c3CCO4)n3cnnc23)cnc1N1CCNC(=O)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013107/BDB013107.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013107/BDB013107.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013107/BDB013107.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013107/BDB013107.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013107/BDB013107.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291790 IC50 33 nM High DOI: 10.7270/Q24T6MD7 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291790 IC50 2424 nM Low DOI: 10.7270/Q24T6MD7 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291790 IC50 27 nM High DOI: 10.7270/Q24T6MD7 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM291790 IC50 2424 nM Low DOI: 10.7270/Q29W0JNH 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM291790 IC50 27 nM High DOI: 10.7270/Q29W0JNH 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM291790 IC50 33 nM High DOI: 10.7270/Q29W0JNH 1