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BDBM50540020

E3L059922
Internal ID: BDB059922
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB059922/BDB059922.sdf
Basic Properties
Compound ID
E3L059922
Internal ID
BDB059922
Molecular formula
C21H23FN4O5S2
Molecular weight
494.570000
Exact mass
494.109390
XLogP
2.1111
TPSA
119.7300
HBA / HBD
8 / 1
Rotatable bonds
5
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 7.80000000 nM
1 activity record(s) imported
InChIKey
PXXCTVCAYXWEMB-UHFFFAOYSA-N
SMILES
CS(=O)(=O)c1ncn2c(NCc3c(F)ccc4c3CCO4)ncc(C3CCS(=O)(=O)CC3)c12
Aliases
BDBM50540020 (preferred) 8-(1,1-dioxothian-4-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-1-methylsulfonylimidazo[1,5-c]pyrimidin-5-amine (source_name) BDBM50540020 (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:BDBM50540020 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50540020 Open - 10.1021/acs.jmedchem.0c00479 PMID: 32580550
PubChem CID155580130 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CS(=O)(=O)c1ncn2c(NCc3c(F)ccc4c3CCO4)ncc(C3CCS(=O)(=O)CC3)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059922/BDB059922.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059922/BDB059922.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059922/BDB059922.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059922/BDB059922.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059922/BDB059922.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50540020 IC50 7.8 nM Very high DOI: 10.1021/acs.jmedchem.0c00479
PMID: 32580550 		1