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BDBM50575272

E3L061180
Internal ID: BDB061180
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB061180/BDB061180.sdf
Basic Properties
Compound ID
E3L061180
Internal ID
BDB061180
Molecular formula
C19H19FN6O2
Molecular weight
382.399000
Exact mass
382.155352
XLogP
2.1832
TPSA
84.6500
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
28 / 5
Activity summary
IC50 unknown 150.00000000 nM
2 activity record(s) imported
InChIKey
SYVUXQLYNUSVAB-NSHDSACASA-N
SMILES
C[C@H]1CC(=O)N(c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)C1
Aliases
BDBM50575272 (preferred) (4S)-1-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-4-methylpyrrolidin-2-one (source_name) BDBM50575272 (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:BDBM50575272 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50575272 Open - 10.1021/acs.jmedchem.1c01161 PMID: 34807608
PubChem CID164616532 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H]1CC(=O)N(c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061180/BDB061180.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061180/BDB061180.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061180/BDB061180.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061180/BDB061180.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061180/BDB061180.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50575272 IC50 158 nM Moderate DOI: 10.1021/acs.jmedchem.1c01161
PMID: 34807608 		1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50575272 IC50 150 nM Moderate DOI: 10.1021/acs.jmedchem.1c01161
PMID: 34807608 		1