< Back to small molecule database

US9580437, Example 92

E3L013094
Internal ID: BDB013094
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB013094/BDB013094.sdf
Basic Properties
Compound ID
E3L013094
Internal ID
BDB013094
Molecular formula
C23H22FN7O2
Molecular weight
447.474000
Exact mass
447.181901
XLogP
2.7090
TPSA
89.7000
HBA / HBD
8 / 1
Rotatable bonds
5
Heavy atoms / rings
33 / 6
Activity summary
IC50 unknown 19.00000000 nM
6 activity record(s) imported
InChIKey
UNMXGHDUUUXBIU-UHFFFAOYSA-N
SMILES
Fc1ccc2c(c1CNc1ncc(-c3ccc(N4CCOCC4)nc3)c3nncn13)CCO2
Aliases
BDBM291777 (preferred) US9580437, Example 92 (source_name) BDBM291777 (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:BDBM291777 medium
; target=Polycomb protein EED; Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM291777 Open - 10.7270/Q29W0JNH; 10.7270/Q24T6MD7
PubChem CID121432949 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Fc1ccc2c(c1CNc1ncc(-c3ccc(N4CCOCC4)nc3)c3nncn13)CCO2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013094/BDB013094.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013094/BDB013094.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013094/BDB013094.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013094/BDB013094.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013094/BDB013094.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291777 IC50 19 nM High DOI: 10.7270/Q24T6MD7 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291777 IC50 41 nM High DOI: 10.7270/Q24T6MD7 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291777 IC50 52 nM High DOI: 10.7270/Q24T6MD7 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM291777 IC50 41 nM High DOI: 10.7270/Q29W0JNH 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM291777 IC50 19 nM High DOI: 10.7270/Q29W0JNH 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM291777 IC50 52 nM High DOI: 10.7270/Q29W0JNH 1