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US9580437, Example 41

E3L013043
Internal ID: BDB013043
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB013043/BDB013043.sdf
Basic Properties
Compound ID
E3L013043
Internal ID
BDB013043
Molecular formula
C25H25N7O2
Molecular weight
455.522000
Exact mass
455.206973
XLogP
2.3837
TPSA
96.6800
HBA / HBD
7 / 2
Rotatable bonds
5
Heavy atoms / rings
34 / 6
Activity summary
IC50 unknown 9.70000000 nM
6 activity record(s) imported
InChIKey
LCKXPIFVVRMPRZ-UHFFFAOYSA-N
SMILES
O=C(c1ccc(-c2cnc(NCc3cccc4c3CCO4)n3cnnc23)cc1)N1CCNCC1
Aliases
BDBM291726 (preferred) US9580437, Example 41 (source_name) BDBM291726 (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:BDBM291726 medium
; target=Polycomb protein EED; Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM291726 Open - 10.7270/Q29W0JNH; 10.7270/Q24T6MD7
PubChem CID121433050 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1ccc(-c2cnc(NCc3cccc4c3CCO4)n3cnnc23)cc1)N1CCNCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013043/BDB013043.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013043/BDB013043.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013043/BDB013043.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013043/BDB013043.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013043/BDB013043.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291726 IC50 9.7 nM Very high DOI: 10.7270/Q24T6MD7 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291726 IC50 375 nM Moderate DOI: 10.7270/Q24T6MD7 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291726 IC50 13 nM High DOI: 10.7270/Q24T6MD7 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM291726 IC50 9.7 nM Very high DOI: 10.7270/Q29W0JNH 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM291726 IC50 13 nM High DOI: 10.7270/Q29W0JNH 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM291726 IC50 375 nM Moderate DOI: 10.7270/Q29W0JNH 1