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BDBM498163

E3L020863
Internal ID: BDB020863
Activity data available Local docking-ready structure
Dock with O75530 Dock with Q09028
Structure
/e3_file/ligand_db/generated/BDB020863/BDB020863.sdf
Basic Properties
Compound ID
E3L020863
Internal ID
BDB020863
Molecular formula
C20H21FN6O2
Molecular weight
396.426000
Exact mass
396.171002
XLogP
2.1462
TPSA
84.6500
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
29 / 5
Activity summary
IC50 unknown 8.40000000 nM
2 activity record(s) imported
InChIKey
UBEPSDIRLHHNCK-UHFFFAOYSA-N
SMILES
CN1CCC(c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)CC1=O
Aliases
BDBM498163 (preferred) 4-[5-[(5-Fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-1-methylpiperidin-2-one (source_name) BDBM498163 (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:BDBM498163 medium
; target=Histone-lysine N-methyltransferase EZH2
Q09028 RBBP4;RBAP48
Histone-binding protein RBBP4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM498163 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM498163 Open - 10.7270/Q2GX4FP4
PubChem CID138516078 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCC(c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)CC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020863/BDB020863.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020863/BDB020863.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020863/BDB020863.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020863/BDB020863.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020863/BDB020863.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM498163 IC50 8.4 nM Very high DOI: 10.7270/Q2GX4FP4 1
Histone-lysine N-methyltransferase EZH2
Q09028
E3 ligase component 		BindingDB:BDBM498163 IC50 8.4 nM Very high DOI: 10.7270/Q2GX4FP4 1