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US10676479, Example 117

E3L019145
Internal ID: BDB019145
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB019145/BDB019145.sdf
Basic Properties
Compound ID
E3L019145
Internal ID
BDB019145
Molecular formula
C31H29FN4O4S
Molecular weight
572.662000
Exact mass
572.189355
XLogP
5.9401
TPSA
94.8200
HBA / HBD
7 / 1
Rotatable bonds
8
Heavy atoms / rings
41 / 6
Activity summary
IC50 unknown 11.00000000 nM
3 activity record(s) imported
InChIKey
KHTAHNLUZHBHAE-UHFFFAOYSA-N
SMILES
CC(C)Oc1ccc(-c2ncn3c(NCc4c(F)ccc5c4CCO5)ncc(-c4ccc(S(C)(=O)=O)cc4)c23)cc1
Aliases
BDBM451087 (preferred) US10676479, Example 117 (source_name) BDBM451087 (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:BDBM451087 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM451087 Open - 10.7270/Q2TQ64M9
PubChem CID139346022 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)Oc1ccc(-c2ncn3c(NCc4c(F)ccc5c4CCO5)ncc(-c4ccc(S(C)(=O)=O)cc4)c23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019145/BDB019145.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019145/BDB019145.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019145/BDB019145.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019145/BDB019145.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019145/BDB019145.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM451087 IC50 58 nM High DOI: 10.7270/Q2TQ64M9 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM451087 IC50 11 nM High DOI: 10.7270/Q2TQ64M9 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM451087 IC50 20 nM High DOI: 10.7270/Q2TQ64M9 1