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US10676479, Example 7

E3L019037
Internal ID: BDB019037
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB019037/BDB019037.sdf
Basic Properties
Compound ID
E3L019037
Internal ID
BDB019037
Molecular formula
C23H22F2N4O3S
Molecular weight
472.517000
Exact mass
472.138068
XLogP
4.2611
TPSA
85.5900
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 17.00000000 nM
3 activity record(s) imported
InChIKey
LVLBRKQPTQCXPF-UHFFFAOYSA-N
SMILES
CCc1ncn2c(NCc3cc(OC)c(F)cc3F)ncc(-c3ccc(S(C)(=O)=O)cc3)c12
Aliases
BDBM450970 (preferred) US10676479, Example 7 (source_name) BDBM450970 (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:BDBM450970 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM450970 Open - 10.7270/Q2TQ64M9
PubChem CID155818468 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1ncn2c(NCc3cc(OC)c(F)cc3F)ncc(-c3ccc(S(C)(=O)=O)cc3)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019037/BDB019037.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019037/BDB019037.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019037/BDB019037.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019037/BDB019037.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019037/BDB019037.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM450970 IC50 17 nM High DOI: 10.7270/Q2TQ64M9 2 source records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM450970 IC50 236 nM Moderate DOI: 10.7270/Q2TQ64M9 1