< Back to small molecule database

US9580437, Example 76

E3L013078
Internal ID: BDB013078
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB013078/BDB013078.sdf
Basic Properties
Compound ID
E3L013078
Internal ID
BDB013078
Molecular formula
C19H17N7O
Molecular weight
359.393000
Exact mass
359.149458
XLogP
2.3155
TPSA
103.2500
HBA / HBD
7 / 2
Rotatable bonds
4
Heavy atoms / rings
27 / 5
Activity summary
IC50 unknown 28.00000000 nM
6 activity record(s) imported
InChIKey
RRSFLZNKOZOYID-UHFFFAOYSA-N
SMILES
Nc1ccncc1-c1cnc(NCc2cccc3c2CCO3)n2cnnc12
Aliases
BDBM291761 (preferred) US9580437, Example 76 (source_name) BDBM291761 (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:BDBM291761 medium
; target=Polycomb protein EED; Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM291761 Open - 10.7270/Q29W0JNH; 10.7270/Q24T6MD7
PubChem CID121432936 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ccncc1-c1cnc(NCc2cccc3c2CCO3)n2cnnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013078/BDB013078.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013078/BDB013078.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013078/BDB013078.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013078/BDB013078.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013078/BDB013078.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291761 IC50 57 nM High DOI: 10.7270/Q24T6MD7 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291761 IC50 28 nM High DOI: 10.7270/Q24T6MD7 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291761 IC50 320 nM Moderate DOI: 10.7270/Q24T6MD7 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM291761 IC50 57 nM High DOI: 10.7270/Q29W0JNH 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM291761 IC50 320 nM Moderate DOI: 10.7270/Q29W0JNH 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM291761 IC50 28 nM High DOI: 10.7270/Q29W0JNH 1