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BDBM50616310

E3L063338
Internal ID: BDB063338
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB063338/BDB063338.sdf
Basic Properties
Compound ID
E3L063338
Internal ID
BDB063338
Molecular formula
C21H18N6O
Molecular weight
370.416000
Exact mass
370.154209
XLogP
4.2860
TPSA
73.1800
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
28 / 6
Activity summary
IC50 unknown 9.60000000 nM
1 activity record(s) imported
InChIKey
HVNAINRBUVSUAC-UHFFFAOYSA-N
SMILES
c1coc(CNc2ncc(-c3ccc4c(ccn4C4CC4)c3)c3nncn23)c1
Aliases
BDBM50616310 (preferred) 8-(1-cyclopropylindol-5-yl)-N-(furan-2-ylmethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (source_name) BDBM50616310 (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:BDBM50616310 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50616310 Open - 10.1021/acs.jmedchem.2c02028 PMID: 36580346
PubChem CID172468515 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready c1coc(CNc2ncc(-c3ccc4c(ccn4C4CC4)c3)c3nncn23)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063338/BDB063338.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063338/BDB063338.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063338/BDB063338.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063338/BDB063338.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063338/BDB063338.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50616310 IC50 9.6 nM Very high DOI: 10.1021/acs.jmedchem.2c02028
PMID: 36580346 		1