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US20240398811, Example 29

E3L035046
Internal ID: BDB035046
Activity data available Local docking-ready structure
Dock with O75530 Dock with Q09028
Structure
/e3_file/ligand_db/generated/BDB035046/BDB035046.sdf
Basic Properties
Compound ID
E3L035046
Internal ID
BDB035046
Molecular formula
C21H16ClN7O
Molecular weight
417.860000
Exact mass
417.110486
XLogP
4.3216
TPSA
96.9700
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
30 / 5
Activity summary
IC50 > 500.00000000 nM
2 activity record(s) imported
InChIKey
PDWYVOPYDRGEFP-UHFFFAOYSA-N
SMILES
Cc1cc(-c2cnc(NCc3c(Cl)ccc4occc34)n3cc(C#N)nc23)n(C)n1
Aliases
BDBM706963 (preferred) US20240398811, Example 29 (source_name) BDBM706963 (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:BDBM706963 medium
; target=Histone-lysine N-methyltransferase EZH2
Q09028 RBBP4;RBAP48
Histone-binding protein RBBP4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM706963 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM706963 Open - 10.7270/Q2XK8M3P
PubChem CID172538432 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(-c2cnc(NCc3c(Cl)ccc4occc34)n3cc(C#N)nc23)n(C)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035046/BDB035046.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035046/BDB035046.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035046/BDB035046.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035046/BDB035046.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035046/BDB035046.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
Q09028
E3 ligase component 		BindingDB:BDBM706963 IC50 >500 nM Uncertain DOI: 10.7270/Q2XK8M3P 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM706963 IC50 >500 nM Uncertain DOI: 10.7270/Q2XK8M3P 1