< Back to small molecule database

BDBM50563658

E3L060694
Internal ID: BDB060694
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB060694/BDB060694.sdf
Basic Properties
Compound ID
E3L060694
Internal ID
BDB060694
Molecular formula
C21H16FN7O
Molecular weight
401.405000
Exact mass
401.140036
XLogP
3.0525
TPSA
101.0200
HBA / HBD
7 / 1
Rotatable bonds
4
Heavy atoms / rings
30 / 5
Activity summary
Kd unknown 15.00000000 nM
2 activity record(s) imported
InChIKey
HTLKMVIYVDETDN-UHFFFAOYSA-N
SMILES
Cc1ncccc1-c1cnc(NCc2c(F)cc(C#N)c3c2CCO3)n2cnnc12
Aliases
BDBM50563658 (preferred) 5-Fluoro-4-[[[8-(2-methyl-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]amino]methyl]-2,3-dihydro-1-benzofuran-7-carbonitrile (source_name) BDBM50563658 (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:BDBM50563658 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50563658 Open - 10.1016/j.bmcl.2021.127904; 10.7270/Q2DN4921 PMID: 33684441; 35093670
PubChem CID156022749 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ncccc1-c1cnc(NCc2c(F)cc(C#N)c3c2CCO3)n2cnnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060694/BDB060694.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060694/BDB060694.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060694/BDB060694.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060694/BDB060694.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060694/BDB060694.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50563658 Kd 15 nM High DOI: 10.7270/Q2DN4921
PMID: 35093670 		1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50563658 Kd 15000 nM Low DOI: 10.1016/j.bmcl.2021.127904
PMID: 33684441 		1