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US9580437, Example 87

E3L013089
Internal ID: BDB013089
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB013089/BDB013089.sdf
Basic Properties
Compound ID
E3L013089
Internal ID
BDB013089
Molecular formula
C23H21N7O2
Molecular weight
427.468000
Exact mass
427.175673
XLogP
2.8601
TPSA
97.5400
HBA / HBD
7 / 1
Rotatable bonds
5
Heavy atoms / rings
32 / 6
Activity summary
IC50 unknown 42.00000000 nM
6 activity record(s) imported
InChIKey
QHQAGMSQHMYPIY-UHFFFAOYSA-N
SMILES
O=C1CCCN1c1cncc(-c2cnc(NCc3cccc4c3CCO4)n3cnnc23)c1
Aliases
BDBM291772 (preferred) US9580437, Example 87 (source_name) BDBM291772 (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:BDBM291772 medium
; target=Polycomb protein EED; Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM291772 Open - 10.7270/Q29W0JNH; 10.7270/Q24T6MD7
PubChem CID121432947 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCCN1c1cncc(-c2cnc(NCc3cccc4c3CCO4)n3cnnc23)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013089/BDB013089.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013089/BDB013089.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013089/BDB013089.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013089/BDB013089.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013089/BDB013089.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291772 IC50 42 nM High DOI: 10.7270/Q24T6MD7 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291772 IC50 84 nM High DOI: 10.7270/Q24T6MD7 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291772 IC50 707 nM Moderate DOI: 10.7270/Q24T6MD7 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM291772 IC50 707 nM Moderate DOI: 10.7270/Q29W0JNH 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM291772 IC50 42 nM High DOI: 10.7270/Q29W0JNH 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM291772 IC50 84 nM High DOI: 10.7270/Q29W0JNH 1