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BDBM707090

E3L035075
Internal ID: BDB035075
Activity data available Local docking-ready structure
Dock with O75530 Dock with Q09028
Structure
/e3_file/ligand_db/generated/BDB035075/BDB035075.sdf
Basic Properties
Compound ID
E3L035075
Internal ID
BDB035075
Molecular formula
C22H17FN6O2
Molecular weight
416.416000
Exact mass
416.139702
XLogP
2.6528
TPSA
97.2400
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 300.00000000 nM
2 activity record(s) imported
InChIKey
AMHPTWFBCSOPAZ-UHFFFAOYSA-N
SMILES
Cn1cccc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cc(C#N)nc23)c1=O
Aliases
BDBM707090 (preferred) 5-(((5-Fluoro-2,3-dihydrobenzofuran-4-yl)methyl)amino)-8-(1-methyl-2-oxo-1,2-dihydropyridin-3-yl)imidazo[1,2-c]pyrimidine-2-carbonitrile (source_name) BDBM707090 (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:BDBM707090 medium
; target=Histone-lysine N-methyltransferase EZH2
Q09028 RBBP4;RBAP48
Histone-binding protein RBBP4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM707090 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM707090 Open - 10.7270/Q2XK8M3P
PubChem CID155676965 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cccc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cc(C#N)nc23)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035075/BDB035075.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035075/BDB035075.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035075/BDB035075.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035075/BDB035075.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035075/BDB035075.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
Q09028
E3 ligase component 		BindingDB:BDBM707090 IC50 300 nM Moderate DOI: 10.7270/Q2XK8M3P 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM707090 IC50 300 nM Moderate DOI: 10.7270/Q2XK8M3P 1