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US9580437, Example 243

E3L013243
Internal ID: BDB013243
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB013243/BDB013243.sdf
Basic Properties
Compound ID
E3L013243
Internal ID
BDB013243
Molecular formula
C20H17FN6O3
Molecular weight
408.393000
Exact mass
408.134617
XLogP
1.8556
TPSA
117.6900
HBA / HBD
8 / 3
Rotatable bonds
5
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 15.00000000 nM
6 activity record(s) imported
InChIKey
BDGYMZHPAPDHFB-UHFFFAOYSA-N
SMILES
OCc1ncccc1-c1cnc(NCc2c(F)ccc3c2C(O)CO3)n2cnnc12
Aliases
BDBM291928 (preferred) US9580437, Example 243 (source_name) BDBM291928 (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:BDBM291928 medium
; target=Polycomb protein EED; Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM291928 Open - 10.7270/Q29W0JNH; 10.7270/Q24T6MD7
PubChem CID121433002 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready OCc1ncccc1-c1cnc(NCc2c(F)ccc3c2C(O)CO3)n2cnnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013243/BDB013243.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013243/BDB013243.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013243/BDB013243.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013243/BDB013243.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013243/BDB013243.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291928 IC50 59 nM High DOI: 10.7270/Q24T6MD7 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291928 IC50 41 nM High DOI: 10.7270/Q24T6MD7 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291928 IC50 15 nM High DOI: 10.7270/Q24T6MD7 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM291928 IC50 15 nM High DOI: 10.7270/Q29W0JNH 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM291928 IC50 41 nM High DOI: 10.7270/Q29W0JNH 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM291928 IC50 59 nM High DOI: 10.7270/Q29W0JNH 1