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BDBM50616304

E3L063332
Internal ID: BDB063332
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB063332/BDB063332.sdf
Basic Properties
Compound ID
E3L063332
Internal ID
BDB063332
Molecular formula
C11H11N5O3S
Molecular weight
293.308000
Exact mass
293.058260
XLogP
0.7329
TPSA
102.3900
HBA / HBD
7 / 1
Rotatable bonds
4
Heavy atoms / rings
20 / 3
Activity summary
IC50 unknown 14.00000000 nM
1 activity record(s) imported
InChIKey
DLBXUYNEPKDZAE-UHFFFAOYSA-N
SMILES
CS(=O)(=O)c1cnc(NCc2ccco2)n2cnnc12
Aliases
BDBM50616304 (preferred) N-(furan-2-ylmethyl)-8-methylsulfonyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (source_name) BDBM50616304 (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:BDBM50616304 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50616304 Open - 10.1021/acs.jmedchem.2c02028 PMID: 36580346
PubChem CID172457678 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CS(=O)(=O)c1cnc(NCc2ccco2)n2cnnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063332/BDB063332.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063332/BDB063332.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063332/BDB063332.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063332/BDB063332.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063332/BDB063332.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50616304 IC50 14 nM High DOI: 10.1021/acs.jmedchem.2c02028
PMID: 36580346 		1