< Back to small molecule database

US20240398811, Example 169

E3L035081
Internal ID: BDB035081
Activity data available Local docking-ready structure
Dock with O75530 Dock with Q09028
Structure
/e3_file/ligand_db/generated/BDB035081/BDB035081.sdf
Basic Properties
Compound ID
E3L035081
Internal ID
BDB035081
Molecular formula
C22H18FN7O3
Molecular weight
447.430000
Exact mass
447.145516
XLogP
3.0735
TPSA
119.3600
HBA / HBD
8 / 1
Rotatable bonds
4
Heavy atoms / rings
33 / 5
Activity summary
IC50 < 100.00000000 nM
2 activity record(s) imported
InChIKey
NZOCTEYGVCOIFP-UHFFFAOYSA-N
SMILES
COC(=O)n1nc(C)cc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cc(C#N)nc12
Aliases
BDBM707103 (preferred) US20240398811, Example 169 (source_name) BDBM707103 (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:BDBM707103 medium
; target=Histone-lysine N-methyltransferase EZH2
Q09028 RBBP4;RBAP48
Histone-binding protein RBBP4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM707103 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM707103 Open - 10.7270/Q2XK8M3P
PubChem CID172991676 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)n1nc(C)cc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cc(C#N)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035081/BDB035081.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035081/BDB035081.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035081/BDB035081.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035081/BDB035081.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035081/BDB035081.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
Q09028
E3 ligase component 		BindingDB:BDBM707103 IC50 <100 nM High DOI: 10.7270/Q2XK8M3P 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM707103 IC50 <100 nM High DOI: 10.7270/Q2XK8M3P 1