< Back to small molecule database

BDBM50563660

E3L060696
Internal ID: BDB060696
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB060696/BDB060696.sdf
Basic Properties
Compound ID
E3L060696
Internal ID
BDB060696
Molecular formula
C21H19FN6O2
Molecular weight
406.421000
Exact mass
406.155352
XLogP
3.1894
TPSA
86.4600
HBA / HBD
7 / 1
Rotatable bonds
5
Heavy atoms / rings
30 / 5
Activity summary
Kd unknown 305000.00000000 nM
1 activity record(s) imported
InChIKey
MOROYSFTQZHEKF-UHFFFAOYSA-N
SMILES
COc1cc(F)c(CNc2ncc(-c3cccnc3C)c3nncn23)c2c1OCC2
Aliases
BDBM50563660 (preferred) N-[(5-fluoro-7-methoxy-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methyl-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (source_name) BDBM50563660 (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:BDBM50563660 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50563660 Open - 10.1016/j.bmcl.2021.127904 PMID: 33684441
PubChem CID162653229 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(F)c(CNc2ncc(-c3cccnc3C)c3nncn23)c2c1OCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060696/BDB060696.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060696/BDB060696.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060696/BDB060696.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060696/BDB060696.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060696/BDB060696.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50563660 Kd 305000 nM Low DOI: 10.1016/j.bmcl.2021.127904
PMID: 33684441 		1