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PROTAC EED degrader-2

E3L060639
Internal ID: BDB060639
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB060639/BDB060639.sdf
Basic Properties
Compound ID
E3L060639
Internal ID
BDB060639
Molecular formula
C50H58FN11O6S
Molecular weight
960.150000
Exact mass
959.427628
XLogP
5.6409
TPSA
217.9600
HBA / HBD
13 / 5
Rotatable bonds
18
Heavy atoms / rings
69 / 8
Activity summary
Kd unknown 0.53703200 nM
4 activity record(s) imported
InChIKey
CQSOTYMFUWTIIR-HUSBZTEESA-N
SMILES
Cc1nc(CCC(=O)NCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)ccc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12
Aliases
BDBM50562610 (preferred) PROTAC EED degrader-2 (source_name) BDBM50562610 (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:BDBM50562610 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50562610 Open - 10.7270/Q2DN4921; 10.1021/acs.jmedchem.0c01344; 10.7270/Q2VM4H9B PMID: 35093670; 33283516; 34656901
PubChem CID145925664 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc(CCC(=O)NCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)ccc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060639/BDB060639.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060639/BDB060639.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060639/BDB060639.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060639/BDB060639.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060639/BDB060639.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50562610 IC50 7.8 nM Very high DOI: 10.7270/Q2DN4921
PMID: 35093670 		1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50562610 Kd <1 nM Very high DOI: 10.1021/acs.jmedchem.0c01344
PMID: 33283516 		1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50562610 Kd 1 nM Very high DOI: 10.7270/Q2VM4H9B
PMID: 34656901 		1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50562610 Kd 0.537032 nM Very high DOI: 10.7270/Q2DN4921
PMID: 35093670 		1