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US9580437, Example 104

E3L013106
Internal ID: BDB013106
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB013106/BDB013106.sdf
Basic Properties
Compound ID
E3L013106
Internal ID
BDB013106
Molecular formula
C23H22N8O2
Molecular weight
442.483000
Exact mass
442.186572
XLogP
1.6695
TPSA
109.5700
HBA / HBD
8 / 2
Rotatable bonds
5
Heavy atoms / rings
33 / 6
Activity summary
IC50 unknown 9.60000000 nM
6 activity record(s) imported
InChIKey
CJYTYLFWFWRYEO-UHFFFAOYSA-N
SMILES
O=C1CN(c2ccc(-c3cnc(NCc4cccc5c4CCO5)n4cnnc34)cn2)CCN1
Aliases
BDBM291789 (preferred) US9580437, Example 104 (source_name) BDBM291789 (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:BDBM291789 medium
; target=Polycomb protein EED; Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM291789 Open - 10.7270/Q29W0JNH; 10.7270/Q24T6MD7
PubChem CID121432848 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CN(c2ccc(-c3cnc(NCc4cccc5c4CCO5)n4cnnc34)cn2)CCN1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013106/BDB013106.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013106/BDB013106.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013106/BDB013106.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013106/BDB013106.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013106/BDB013106.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291789 IC50 9.6 nM Very high DOI: 10.7270/Q24T6MD7 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291789 IC50 2334 nM Low DOI: 10.7270/Q24T6MD7 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291789 IC50 12 nM High DOI: 10.7270/Q24T6MD7 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM291789 IC50 2334 nM Low DOI: 10.7270/Q29W0JNH 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM291789 IC50 9.6 nM Very high DOI: 10.7270/Q29W0JNH 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM291789 IC50 12 nM High DOI: 10.7270/Q29W0JNH 1