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BDBM707149

E3L035099
Internal ID: BDB035099
Activity data available Local docking-ready structure
Dock with O75530 Dock with Q09028
Structure
/e3_file/ligand_db/generated/BDB035099/BDB035099.sdf
Basic Properties
Compound ID
E3L035099
Internal ID
BDB035099
Molecular formula
C23H21FN8O
Molecular weight
444.474000
Exact mass
444.182236
XLogP
2.8057
TPSA
104.2600
HBA / HBD
8 / 1
Rotatable bonds
6
Heavy atoms / rings
33 / 5
Activity summary
IC50 < 100.00000000 nM
2 activity record(s) imported
InChIKey
OGGJAWYOWLHRHX-UHFFFAOYSA-N
SMILES
CN(C)Cc1ncc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cc(C#N)nc23)cn1
Aliases
BDBM707149 (preferred) 8-(2-((Dimethylamino)methyl)pyrimidin-5-yl)-5-(((5-fluoro-2,3-dihydrobenzofuran-4-yl)methyl)amino)imidazo[1,2-c]pyrimidine-2-carbonitrile (source_name) BDBM707149 (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:BDBM707149 medium
; target=Histone-lysine N-methyltransferase EZH2
Q09028 RBBP4;RBAP48
Histone-binding protein RBBP4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM707149 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM707149 Open - 10.7270/Q2XK8M3P
PubChem CID139371000 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)Cc1ncc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cc(C#N)nc23)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035099/BDB035099.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035099/BDB035099.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035099/BDB035099.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035099/BDB035099.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035099/BDB035099.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM707149 IC50 <100 nM High DOI: 10.7270/Q2XK8M3P 1
Histone-lysine N-methyltransferase EZH2
Q09028
E3 ligase component 		BindingDB:BDBM707149 IC50 <100 nM High DOI: 10.7270/Q2XK8M3P 1