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BDBM50540010

E3L059912
Internal ID: BDB059912
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB059912/BDB059912.sdf
Basic Properties
Compound ID
E3L059912
Internal ID
BDB059912
Molecular formula
C24H23FN4O5S2
Molecular weight
530.603000
Exact mass
530.109390
XLogP
3.1978
TPSA
119.7300
HBA / HBD
8 / 1
Rotatable bonds
6
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 0.90000000 nM
1 activity record(s) imported
InChIKey
NPWQPQJTUFYUPY-UHFFFAOYSA-N
SMILES
Cc1cc(S(C)(=O)=O)ccc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cnc(S(C)(=O)=O)c12
Aliases
BDBM50540010 (preferred) N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methyl-4-methylsulfonylphenyl)-1-methylsulfonylimidazo[1,5-c]pyrimidin-5-amine (source_name) BDBM50540010 (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:BDBM50540010 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50540010 Open - 10.1021/acs.jmedchem.0c00479 PMID: 32580550
PubChem CID156021342 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(S(C)(=O)=O)ccc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cnc(S(C)(=O)=O)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059912/BDB059912.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059912/BDB059912.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059912/BDB059912.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059912/BDB059912.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059912/BDB059912.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50540010 IC50 0.9 nM Very high DOI: 10.1021/acs.jmedchem.0c00479
PMID: 32580550 		1