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BDBM50616320

E3L063348
Internal ID: BDB063348
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB063348/BDB063348.sdf
Basic Properties
Compound ID
E3L063348
Internal ID
BDB063348
Molecular formula
C19H13N7O
Molecular weight
355.361000
Exact mass
355.118158
XLogP
3.3494
TPSA
107.8300
HBA / HBD
6 / 2
Rotatable bonds
4
Heavy atoms / rings
27 / 5
Activity summary
IC50 unknown 14.00000000 nM
1 activity record(s) imported
InChIKey
VAWIQZAFLULXSW-UHFFFAOYSA-N
SMILES
N#Cc1c[nH]c2ccc(-c3cnc(NCc4ccco4)n4cnnc34)cc12
Aliases
BDBM50616320 (preferred) 5-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-1H-indole-3-carbonitrile (source_name) BDBM50616320 (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:BDBM50616320 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50616320 Open - 10.1021/acs.jmedchem.2c02028 PMID: 36580346
PubChem CID172457276 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1c[nH]c2ccc(-c3cnc(NCc4ccco4)n4cnnc34)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063348/BDB063348.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063348/BDB063348.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063348/BDB063348.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063348/BDB063348.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063348/BDB063348.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50616320 IC50 14 nM High DOI: 10.1021/acs.jmedchem.2c02028
PMID: 36580346 		1