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BDBM50616327

E3L063355
Internal ID: BDB063355
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB063355/BDB063355.sdf
Basic Properties
Compound ID
E3L063355
Internal ID
BDB063355
Molecular formula
C23H22N6O3
Molecular weight
430.468000
Exact mass
430.175339
XLogP
4.7343
TPSA
99.4800
HBA / HBD
7 / 1
Rotatable bonds
4
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 10769.00000000 nM
1 activity record(s) imported
InChIKey
PGSINRKXLVPEIG-UHFFFAOYSA-N
SMILES
CC(C)(C)OC(=O)n1c(-c2cnc(NCc3ccco3)n3cnnc23)cc2ccccc21
Aliases
BDBM50616327 (preferred) Tert-butyl 2-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]indole-1-carboxylate (source_name) BDBM50616327 (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:BDBM50616327 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50616327 Open - 10.1021/acs.jmedchem.2c02028 PMID: 36580346
PubChem CID172464358 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)OC(=O)n1c(-c2cnc(NCc3ccco3)n3cnnc23)cc2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063355/BDB063355.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063355/BDB063355.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063355/BDB063355.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063355/BDB063355.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063355/BDB063355.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50616327 IC50 10769 nM Low DOI: 10.1021/acs.jmedchem.2c02028
PMID: 36580346 		1