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BDBM50594938

E3L062246
Internal ID: BDB062246
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB062246/BDB062246.sdf
Basic Properties
Compound ID
E3L062246
Internal ID
BDB062246
Molecular formula
C20H19FN4O2
Molecular weight
368.408204
Exact mass
368.161758
XLogP
2.8368
TPSA
69.0400
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 4.50000000 nM
2 activity record(s) imported
InChIKey
LLVPYYDXFXKDQC-KBMKNGFXSA-N
SMILES
[2H]C([2H])(Nc1ncc(-c2cccnc2C)c(=O)n1C)c1c(F)ccc2c1CCO2
Aliases
BDBM50594938 (preferred) 2-[[Dideuterio-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]amino]-3-methyl-5-(2-methyl-3-pyridinyl)pyrimidin-4-one (source_name) BDBM50594938 (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:BDBM50594938 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50594938 Open - 10.7270/Q2DN4921 PMID: 35093670
PubChem CID168290256 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready [2H]C([2H])(Nc1ncc(-c2cccnc2C)c(=O)n1C)c1c(F)ccc2c1CCO2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062246/BDB062246.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062246/BDB062246.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062246/BDB062246.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062246/BDB062246.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062246/BDB062246.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50594938 IC50 4.5 nM Very high DOI: 10.7270/Q2DN4921
PMID: 35093670 		2 source records