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BDBM513856

E3L021373
Internal ID: BDB021373
Activity data available Local docking-ready structure
Dock with O75530 Dock with Q09028
Structure
/e3_file/ligand_db/generated/BDB021373/BDB021373.sdf
Basic Properties
Compound ID
E3L021373
Internal ID
BDB021373
Molecular formula
C21H15FN6O2
Molecular weight
402.389000
Exact mass
402.124052
XLogP
2.6424
TPSA
108.1000
HBA / HBD
6 / 2
Rotatable bonds
4
Heavy atoms / rings
30 / 5
Activity summary
IC50 < 100.00000000 nM
2 activity record(s) imported
InChIKey
JIBDHSHJRVFEIW-UHFFFAOYSA-N
SMILES
N#Cc1cn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3cc[nH]c(=O)c3)c2n1
Aliases
BDBM513856 (preferred) 5-(((5-Fluoro-2,3-dihydrobenzofuran-4-yl)methyl)amino)-8-(2-oxo-1,2-dihydropyridin-4-yl)imidazo[1,2-c]pyrimidine-2-carbonitrile (source_name) BDBM513856 (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:BDBM513856 medium
; target=Histone-lysine N-methyltransferase EZH2
Q09028 RBBP4;RBAP48
Histone-binding protein RBBP4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM513856 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM513856 Open - 10.7270/Q2XK8M3P
PubChem CID150681933 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1cn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3cc[nH]c(=O)c3)c2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021373/BDB021373.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021373/BDB021373.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021373/BDB021373.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021373/BDB021373.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021373/BDB021373.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM513856 IC50 <100 nM High DOI: 10.7270/Q2XK8M3P 1
Histone-lysine N-methyltransferase EZH2
Q09028
E3 ligase component 		BindingDB:BDBM513856 IC50 <100 nM High DOI: 10.7270/Q2XK8M3P 1