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BDBM50575284

E3L061192
Internal ID: BDB061192
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB061192/BDB061192.sdf
Basic Properties
Compound ID
E3L061192
Internal ID
BDB061192
Molecular formula
C22H18FN7O2
Molecular weight
431.431000
Exact mass
431.150601
XLogP
2.4711
TPSA
110.1300
HBA / HBD
7 / 1
Rotatable bonds
5
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 49.00000000 nM
2 activity record(s) imported
InChIKey
PWAFCULISJMSMO-UHFFFAOYSA-N
SMILES
Cc1ncccc1-c1cnc(NCc2c(F)ccc3c2CCO3)c2nn(CC#N)c(=O)n12
Aliases
BDBM50575284 (preferred) 2-[8-[(5-Fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-5-(2-methyl-3-pyridinyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetonitrile (source_name) BDBM50575284 (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:BDBM50575284 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50575284 Open - 10.1021/acs.jmedchem.1c01161 PMID: 34807608
PubChem CID164608785 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ncccc1-c1cnc(NCc2c(F)ccc3c2CCO3)c2nn(CC#N)c(=O)n12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061192/BDB061192.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061192/BDB061192.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061192/BDB061192.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061192/BDB061192.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061192/BDB061192.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50575284 IC50 50 nM High DOI: 10.1021/acs.jmedchem.1c01161
PMID: 34807608 		1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50575284 IC50 49 nM High DOI: 10.1021/acs.jmedchem.1c01161
PMID: 34807608 		1