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US9580437, Example 204

E3L013205
Internal ID: BDB013205
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB013205/BDB013205.sdf
Basic Properties
Compound ID
E3L013205
Internal ID
BDB013205
Molecular formula
C20H17FN6O2
Molecular weight
392.394000
Exact mass
392.139702
XLogP
2.4192
TPSA
91.2800
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
29 / 5
Activity summary
IC50 unknown 10.00000000 nM
3 activity record(s) imported
InChIKey
YJMBAIMXLQUONI-UHFFFAOYSA-N
SMILES
Cc1c(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)ccc[n+]1[O-]
Aliases
BDBM291889 (preferred) US9580437, Example 204 (source_name) BDBM291889 (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:BDBM291889 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM291889 Open - 10.7270/Q24T6MD7
PubChem CID137440470 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)ccc[n+]1[O-] keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013205/BDB013205.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013205/BDB013205.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013205/BDB013205.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013205/BDB013205.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013205/BDB013205.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291889 IC50 11 nM High DOI: 10.7270/Q24T6MD7 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291889 IC50 19 nM High DOI: 10.7270/Q24T6MD7 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291889 IC50 10 nM Very high DOI: 10.7270/Q24T6MD7 1