< Back to small molecule database

US9580437, Example 210

E3L013211
Internal ID: BDB013211
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB013211/BDB013211.sdf
Basic Properties
Compound ID
E3L013211
Internal ID
BDB013211
Molecular formula
C26H26N6O
Molecular weight
438.535000
Exact mass
438.216809
XLogP
5.3064
TPSA
71.4900
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
33 / 6
Activity summary
IC50 unknown 18.00000000 nM
4 activity record(s) imported
InChIKey
ZBNBGTVUPQTUCA-UHFFFAOYSA-N
SMILES
CC(c1ccc(-c2cnc(NCc3cccc4occc34)n3cnnc23)cc1)N1CCCC1
Aliases
BDBM291895 (preferred) US9580437, Example 210 (source_name) BDBM291895 (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:BDBM291895 medium
; target=Polycomb protein EED; Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM291895 Open - 10.7270/Q29W0JNH; 10.7270/Q24T6MD7
PubChem CID121432896 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(c1ccc(-c2cnc(NCc3cccc4occc34)n3cnnc23)cc1)N1CCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013211/BDB013211.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013211/BDB013211.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013211/BDB013211.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013211/BDB013211.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013211/BDB013211.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291895 IC50 18 nM High DOI: 10.7270/Q24T6MD7 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291895 IC50 21 nM High DOI: 10.7270/Q24T6MD7 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM291895 IC50 21 nM High DOI: 10.7270/Q29W0JNH 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM291895 IC50 18 nM High DOI: 10.7270/Q29W0JNH 1