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BDBM513660

E3L021183
Internal ID: BDB021183
Activity data available Local docking-ready structure
Dock with O75530 Dock with Q09028
Structure
/e3_file/ligand_db/generated/BDB021183/BDB021183.sdf
Basic Properties
Compound ID
E3L021183
Internal ID
BDB021183
Molecular formula
C22H15FN6O
Molecular weight
398.401000
Exact mass
398.129137
XLogP
4.4688
TPSA
92.0400
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 300.00000000 nM
2 activity record(s) imported
InChIKey
QRQXMDNBSDFOPU-UHFFFAOYSA-N
SMILES
Cc1ncccc1-c1cnc(NCc2c(F)ccc3occc23)n2cc(C#N)nc12
Aliases
BDBM513660 (preferred) 5-(((5-Fluorobenzofuran-4-yl)methyl)amino)-8-(2-methylpyridin-3-yl)imidazo[1,2-c]pyrimidine-2-carbonitrile (source_name) BDBM513660 (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:BDBM513660 medium
; target=Histone-lysine N-methyltransferase EZH2
Q09028 RBBP4;RBAP48
Histone-binding protein RBBP4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM513660 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM513660 Open - 10.7270/Q2V69NQ4
PubChem CID155676961 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ncccc1-c1cnc(NCc2c(F)ccc3occc23)n2cc(C#N)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021183/BDB021183.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021183/BDB021183.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021183/BDB021183.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021183/BDB021183.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021183/BDB021183.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
Q09028
E3 ligase component 		BindingDB:BDBM513660 IC50 300 nM Moderate DOI: 10.7270/Q2V69NQ4 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM513660 IC50 300 nM Moderate DOI: 10.7270/Q2V69NQ4 1