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BDBM707083

E3L035073
Internal ID: BDB035073
Activity data available Local docking-ready structure
Dock with O75530 Dock with Q09028
Structure
/e3_file/ligand_db/generated/BDB035073/BDB035073.sdf
Basic Properties
Compound ID
E3L035073
Internal ID
BDB035073
Molecular formula
C25H21F3N6O
Molecular weight
478.478000
Exact mass
478.172894
XLogP
4.2939
TPSA
78.4800
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 300.00000000 nM
2 activity record(s) imported
InChIKey
ISXVDIQXEBGFIC-UHFFFAOYSA-N
SMILES
CN(C)Cc1c(F)cc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cc(C#N)nc23)cc1F
Aliases
BDBM707083 (preferred) 8-(4-((Dimethylamino)methyl)-3,5-difluorophenyl)-5-(((5-fluoro-2,3-dihydrobenzofuran-4-yl)methyl)amino)imidazo[1,2-c]pyrimidine-2-carbonitrile (source_name) BDBM707083 (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:BDBM707083 medium
; target=Histone-lysine N-methyltransferase EZH2
Q09028 RBBP4;RBAP48
Histone-binding protein RBBP4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM707083 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM707083 Open - 10.7270/Q2XK8M3P
PubChem CID139370906 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)Cc1c(F)cc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cc(C#N)nc23)cc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035073/BDB035073.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035073/BDB035073.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035073/BDB035073.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035073/BDB035073.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035073/BDB035073.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
Q09028
E3 ligase component 		BindingDB:BDBM707083 IC50 300 nM Moderate DOI: 10.7270/Q2XK8M3P 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM707083 IC50 300 nM Moderate DOI: 10.7270/Q2XK8M3P 1