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BDBM50287058

E3L051033
Internal ID: BDB051033
Activity data available Local docking-ready structure
Dock with O75530 Dock with Q09028
Structure
/e3_file/ligand_db/generated/BDB051033/BDB051033.sdf
Basic Properties
Compound ID
E3L051033
Internal ID
BDB051033
Molecular formula
C25H30FN3O5
Molecular weight
471.529000
Exact mass
471.216949
XLogP
3.8209
TPSA
96.8000
HBA / HBD
6 / 2
Rotatable bonds
7
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 4.10000000 nM
2 activity record(s) imported
InChIKey
NRJPQJZSRYUTIL-UHFFFAOYSA-N
SMILES
CCN(c1cc2oc(F)cc2c(C(=O)NCc2c(OC)cc(C)[nH]c2=O)c1C)C1CCOCC1
Aliases
BDBM50287058 (preferred) 6-[ethyl(oxan-4-yl)amino]-2-fluoro-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-5-methyl-1-benzofuran-4-carboxamide (source_name) BDBM50287058 (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:BDBM50287058 medium
; target=Polycomb protein EED
Q09028 RBBP4;RBAP48
Histone-binding protein RBBP4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50287058 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50287058 Open - 10.1021/acsmedchemlett.7b00437 PMID: 29456795
PubChem CID140943064 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(c1cc2oc(F)cc2c(C(=O)NCc2c(OC)cc(C)[nH]c2=O)c1C)C1CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051033/BDB051033.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051033/BDB051033.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051033/BDB051033.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051033/BDB051033.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051033/BDB051033.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
Q09028
E3 ligase component 		BindingDB:BDBM50287058 IC50 4.1 nM Very high DOI: 10.1021/acsmedchemlett.7b00437
PMID: 29456795 		1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50287058 IC50 4.1 nM Very high DOI: 10.1021/acsmedchemlett.7b00437
PMID: 29456795 		1