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BDBM50575261

E3L061169
Internal ID: BDB061169
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB061169/BDB061169.sdf
Basic Properties
Compound ID
E3L061169
Internal ID
BDB061169
Molecular formula
C24H24FN7O2
Molecular weight
461.501000
Exact mass
461.197551
XLogP
3.1243
TPSA
96.6800
HBA / HBD
7 / 2
Rotatable bonds
7
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 720.00000000 nM
2 activity record(s) imported
InChIKey
UEYMPFIJSRVLDX-UHFFFAOYSA-N
SMILES
CN(C)Cc1ccc(C(=O)Nc2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)cc1
Aliases
BDBM50575261 (preferred) 4-[(dimethylamino)methyl]-N-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]benzamide (source_name) BDBM50575261 (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:BDBM50575261 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50575261 Open - 10.1021/acs.jmedchem.1c01161 PMID: 34807608
PubChem CID164609951 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)Cc1ccc(C(=O)Nc2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061169/BDB061169.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061169/BDB061169.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061169/BDB061169.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061169/BDB061169.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061169/BDB061169.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50575261 IC50 794 nM Moderate DOI: 10.1021/acs.jmedchem.1c01161
PMID: 34807608 		1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50575261 IC50 720 nM Moderate DOI: 10.1021/acs.jmedchem.1c01161
PMID: 34807608 		1