< Back to small molecule database

US12252493, Example 44

E3L036275
Internal ID: BDB036275
Activity data available Local docking-ready structure
Dock with O75530 Dock with Q09028
Structure
/e3_file/ligand_db/generated/BDB036275/BDB036275.sdf
Basic Properties
Compound ID
E3L036275
Internal ID
BDB036275
Molecular formula
C22H19FN8O2
Molecular weight
446.446000
Exact mass
446.161500
XLogP
3.1743
TPSA
108.1900
HBA / HBD
8 / 1
Rotatable bonds
5
Heavy atoms / rings
33 / 6
Activity summary
IC50 < 250.00000000 nM
2 activity record(s) imported
InChIKey
QSCBENZELMFGOL-UHFFFAOYSA-N
SMILES
Cc1cc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cc(-c4nnco4)nc23)n(C)n1
Aliases
BDBM727094 (preferred) US12252493, Example 44 (source_name) BDBM727094 (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:BDBM727094 medium
; target=Histone-lysine N-methyltransferase EZH2
Q09028 RBBP4;RBAP48
Histone-binding protein RBBP4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM727094 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM727094 Open - 10.7270/Q2TB1CF8
PubChem CID155369181 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cc(-c4nnco4)nc23)n(C)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036275/BDB036275.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036275/BDB036275.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036275/BDB036275.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036275/BDB036275.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036275/BDB036275.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
Q09028
E3 ligase component 		BindingDB:BDBM727094 IC50 <250 nM Uncertain DOI: 10.7270/Q2TB1CF8 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM727094 IC50 <250 nM Uncertain DOI: 10.7270/Q2TB1CF8 1