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PROTAC EED degrader-1

E3L060640
Internal ID: BDB060640
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB060640/BDB060640.sdf
Basic Properties
Compound ID
E3L060640
Internal ID
BDB060640
Molecular formula
C55H60FN11O8S
Molecular weight
1054.219000
Exact mass
1053.433107
XLogP
5.9284
TPSA
236.4200
HBA / HBD
15 / 5
Rotatable bonds
20
Heavy atoms / rings
76 / 9
Activity summary
Kd unknown 1.00000000 nM
2 activity record(s) imported
InChIKey
FSFJUWLIBSALJI-FENRPDQVSA-N
SMILES
Cc1nc(CCC(=O)NCCOc2ccc(OCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)cc2)ccc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12
Aliases
BDBM50562611 (preferred) PROTAC EED degrader-1 (source_name) BDBM50562611 (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:BDBM50562611 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50562611 Open - 10.1021/acs.jmedchem.0c01344; 10.7270/Q2VM4H9B PMID: 33283516; 34656901
PubChem CID145925663 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc(CCC(=O)NCCOc2ccc(OCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)cc2)ccc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060640/BDB060640.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060640/BDB060640.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060640/BDB060640.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060640/BDB060640.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060640/BDB060640.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50562611 Kd 1 nM Very high DOI: 10.7270/Q2VM4H9B
PMID: 34656901 		1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50562611 Kd <1 nM Very high DOI: 10.1021/acs.jmedchem.0c01344
PMID: 33283516 		1