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BDBM50575262

E3L061170
Internal ID: BDB061170
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB061170/BDB061170.sdf
Basic Properties
Compound ID
E3L061170
Internal ID
BDB061170
Molecular formula
C20H16FN7O2
Molecular weight
405.393000
Exact mass
405.134951
XLogP
2.4577
TPSA
106.3300
HBA / HBD
7 / 2
Rotatable bonds
5
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 710.00000000 nM
2 activity record(s) imported
InChIKey
JEBMRMANCAOUHT-UHFFFAOYSA-N
SMILES
O=C(Nc1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12)c1cccnc1
Aliases
BDBM50575262 (preferred) N-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]pyridine-3-carboxamide (source_name) BDBM50575262 (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:BDBM50575262 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50575262 Open - 10.1021/acs.jmedchem.1c01161 PMID: 34807608
PubChem CID156340526 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12)c1cccnc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061170/BDB061170.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061170/BDB061170.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061170/BDB061170.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061170/BDB061170.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061170/BDB061170.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50575262 IC50 710 nM Moderate DOI: 10.1021/acs.jmedchem.1c01161
PMID: 34807608 		2 source records