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BDBM50594934

E3L062242
Internal ID: BDB062242
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB062242/BDB062242.sdf
Basic Properties
Compound ID
E3L062242
Internal ID
BDB062242
Molecular formula
C20H17FN6O
Molecular weight
376.395000
Exact mass
376.144787
XLogP
3.0494
TPSA
77.2300
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
28 / 5
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
VTPYFHCXTNEVBS-UHFFFAOYSA-N
SMILES
Cc1ncccc1-c1cnc(NCC2Cc3cc(F)ccc3O2)c2nncn12
Aliases
BDBM50594934 (preferred) N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-5-(2-methyl-3-pyridinyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-amine (source_name) BDBM50594934 (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:BDBM50594934 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50594934 Open - 10.7270/Q2DN4921 PMID: 35093670
PubChem CID168270648 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ncccc1-c1cnc(NCC2Cc3cc(F)ccc3O2)c2nncn12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062242/BDB062242.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062242/BDB062242.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062242/BDB062242.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062242/BDB062242.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062242/BDB062242.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50594934 IC50 <100 nM High DOI: 10.7270/Q2DN4921
PMID: 35093670 		1