< Back to small molecule database

BDBM513794

E3L021313
Internal ID: BDB021313
Activity data available Local docking-ready structure
Dock with O75530 Dock with Q09028
Structure
/e3_file/ligand_db/generated/BDB021313/BDB021313.sdf
Basic Properties
Compound ID
E3L021313
Internal ID
BDB021313
Molecular formula
C21H18FN7O2
Molecular weight
419.420000
Exact mass
419.150601
XLogP
2.4869
TPSA
113.2900
HBA / HBD
7 / 2
Rotatable bonds
4
Heavy atoms / rings
31 / 5
Activity summary
IC50 < 100.00000000 nM
2 activity record(s) imported
InChIKey
HFXKNOVSZHJOEP-UHFFFAOYSA-N
SMILES
Cc1cc(-c2cnc(NCc3c(F)ccc4c3C(O)CO4)n3cc(C#N)nc23)n(C)n1
Aliases
BDBM513794 (preferred) 8-(1,3-dimethyl-1H-pyrazol-5-yl)-5-(((5-fluoro-3-hydroxy-2,3-dihydrobenzofuran-4-yl)methyl)amino)imidazo[1,2-c]pyrimidine-2-carbonitrile (source_name) BDBM513794 (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:BDBM513794 medium
; target=Histone-lysine N-methyltransferase EZH2
Q09028 RBBP4;RBAP48
Histone-binding protein RBBP4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM513794 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM513794 Open - 10.7270/Q2V69NQ4
PubChem CID150411702 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(-c2cnc(NCc3c(F)ccc4c3C(O)CO4)n3cc(C#N)nc23)n(C)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021313/BDB021313.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021313/BDB021313.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021313/BDB021313.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021313/BDB021313.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021313/BDB021313.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
Q09028
E3 ligase component 		BindingDB:BDBM513794 IC50 <100 nM High DOI: 10.7270/Q2V69NQ4 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM513794 IC50 <100 nM High DOI: 10.7270/Q2V69NQ4 1