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BDBM50616330

E3L063358
Internal ID: BDB063358
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB063358/BDB063358.sdf
Basic Properties
Compound ID
E3L063358
Internal ID
BDB063358
Molecular formula
C18H14N6O
Molecular weight
330.351000
Exact mass
330.122909
XLogP
3.4777
TPSA
84.0400
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
25 / 5
Activity summary
IC50 unknown 22.00000000 nM
1 activity record(s) imported
InChIKey
GTAIUIGWHRKAIL-UHFFFAOYSA-N
SMILES
c1coc(CNc2ncc(-c3ccc4cc[nH]c4c3)c3nncn23)c1
Aliases
BDBM50616330 (preferred) N-(furan-2-ylmethyl)-8-(1H-indol-6-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (source_name) BDBM50616330 (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:BDBM50616330 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50616330 Open - 10.1021/acs.jmedchem.2c02028 PMID: 36580346
PubChem CID172448164 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready c1coc(CNc2ncc(-c3ccc4cc[nH]c4c3)c3nncn23)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063358/BDB063358.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063358/BDB063358.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063358/BDB063358.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063358/BDB063358.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063358/BDB063358.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50616330 IC50 22 nM High DOI: 10.1021/acs.jmedchem.2c02028
PMID: 36580346 		1