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US9580437, Example 215

E3L013216
Internal ID: BDB013216
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB013216/BDB013216.sdf
Basic Properties
Compound ID
E3L013216
Internal ID
BDB013216
Molecular formula
C23H21N5O3S
Molecular weight
447.520000
Exact mass
447.136511
XLogP
4.3317
TPSA
102.3900
HBA / HBD
7 / 1
Rotatable bonds
6
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 20.00000000 nM
4 activity record(s) imported
InChIKey
UQJILZDGBXJNJT-UHFFFAOYSA-N
SMILES
CC(C)S(=O)(=O)c1ccc(-c2cnc(NCc3cccc4occc34)n3cnnc23)cc1
Aliases
BDBM291900 (preferred) US9580437, Example 215 (source_name) BDBM291900 (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:BDBM291900 medium
; target=Polycomb protein EED; Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM291900 Open - 10.7270/Q29W0JNH; 10.7270/Q24T6MD7
PubChem CID121432997 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)S(=O)(=O)c1ccc(-c2cnc(NCc3cccc4occc34)n3cnnc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013216/BDB013216.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013216/BDB013216.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013216/BDB013216.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013216/BDB013216.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013216/BDB013216.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291900 IC50 21 nM High DOI: 10.7270/Q24T6MD7 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291900 IC50 20 nM High DOI: 10.7270/Q24T6MD7 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM291900 IC50 20 nM High DOI: 10.7270/Q29W0JNH 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM291900 IC50 21 nM High DOI: 10.7270/Q29W0JNH 1