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BDBM533606

E3L023110
Internal ID: BDB023110
Activity data available Local docking-ready structure
Dock with O75530 Dock with Q09028
Structure
/e3_file/ligand_db/generated/BDB023110/BDB023110.sdf
Basic Properties
Compound ID
E3L023110
Internal ID
BDB023110
Molecular formula
C23H23FN8O
Molecular weight
446.490000
Exact mass
446.197886
XLogP
2.7122
TPSA
96.3000
HBA / HBD
7 / 1
Rotatable bonds
7
Heavy atoms / rings
33 / 5
Activity summary
IC50 < 100.00000000 nM
6 activity record(s) imported
InChIKey
PYPNAVIDPGTVCP-UHFFFAOYSA-N
SMILES
CN(C)CCn1nccc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cc(C#N)nc12
Aliases
BDBM533606 (preferred) 8-(1-(2-(dimethylamino)ethyl)-1H-pyrazol-5-yl)-5-(((5-fluoro-2,3-dihydrobenzofuran-4-yl)methyl)amino)imidazo[1,2-c]pyrimidine-2-carbonitrile (source_name) BDBM533606 (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:BDBM533606 medium
; target=Histone-lysine N-methyltransferase EZH2
Q09028 RBBP4;RBAP48
Histone-binding protein RBBP4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM533606 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM533606 Open - 10.7270/Q2J969K9
PubChem CID139371722 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)CCn1nccc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cc(C#N)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023110/BDB023110.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023110/BDB023110.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023110/BDB023110.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023110/BDB023110.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023110/BDB023110.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM533606 IC50 <100 nM High DOI: 10.7270/Q2J969K9 3 source records
Histone-lysine N-methyltransferase EZH2
Q09028
E3 ligase component 		BindingDB:BDBM533606 IC50 <100 nM High DOI: 10.7270/Q2J969K9 3 source records