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Tazemetostat

E3L007478
Internal ID: BDB007478
Activity data available Local docking-ready structure
Dock with O75530 Dock with Q09028
Structure
/e3_file/ligand_db/generated/BDB007478/BDB007478.sdf
Basic Properties
Compound ID
E3L007478
Internal ID
BDB007478
Molecular formula
C34H44N4O4
Molecular weight
572.750000
Exact mass
572.336256
XLogP
4.7347
TPSA
86.9000
HBA / HBD
6 / 2
Rotatable bonds
9
Heavy atoms / rings
42 / 5
Activity summary
IC50 unknown 2.00000000 nM
4 activity record(s) imported
InChIKey
NSQSAUGJQHDYNO-UHFFFAOYSA-N
SMILES
CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
Aliases
BDBM172038 (preferred) Tazemetostat (source_name) BDBM172038 (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:BDBM172038 medium
; target=Polycomb protein EED
Q09028 RBBP4;RBAP48
Histone-binding protein RBBP4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM172038 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM172038 Open - 10.1021/acs.jmedchem.6b01576; 10.1021/acsmedchemlett.7b00437 PMID: 28092155; 29456795
PubChem CID66558664 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007478/BDB007478.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007478/BDB007478.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007478/BDB007478.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007478/BDB007478.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007478/BDB007478.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM172038 IC50 4 nM Very high DOI: 10.1021/acsmedchemlett.7b00437
PMID: 29456795 		1
Polycomb protein EED
Q09028
E3 ligase component 		BindingDB:BDBM172038 IC50 4 nM Very high DOI: 10.1021/acsmedchemlett.7b00437
PMID: 29456795 		1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM172038 IC50 2 nM Very high DOI: 10.1021/acs.jmedchem.6b01576
PMID: 28092155 		1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM172038 IC50 40 nM High DOI: 10.1021/acs.jmedchem.6b01576
PMID: 28092155 		1