< Back to small molecule database

US12421228, Example 38

E3L041323
Internal ID: BDB041323
Activity data available Local docking-ready structure
Dock with O75530 Dock with Q09028
Structure
/e3_file/ligand_db/generated/BDB041323/BDB041323.sdf
Basic Properties
Compound ID
E3L041323
Internal ID
BDB041323
Molecular formula
C26H25FN4O2
Molecular weight
444.510000
Exact mass
444.196154
XLogP
4.3378
TPSA
70.2500
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 175.00000000 nM
2 activity record(s) imported
InChIKey
QLAMZUGBQPAAHB-UHFFFAOYSA-N
SMILES
CN(C)Cc1ccc(-c2cnc(NCc3c(F)ccc4c3CCO4)c3c[nH]c(=O)cc23)cc1
Aliases
BDBM773566 (preferred) US12421228, Example 38 (source_name) BDBM773566 (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:BDBM773566 medium
; target=Histone-lysine N-methyltransferase EZH2
Q09028 RBBP4;RBAP48
Histone-binding protein RBBP4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM773566 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM773566 Open - 10.7270/Q2NK3KVR
PubChem CID155239978 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)Cc1ccc(-c2cnc(NCc3c(F)ccc4c3CCO4)c3c[nH]c(=O)cc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041323/BDB041323.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041323/BDB041323.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041323/BDB041323.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041323/BDB041323.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041323/BDB041323.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
Q09028
E3 ligase component 		BindingDB:BDBM773566 IC50 175 nM Moderate DOI: 10.7270/Q2NK3KVR 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM773566 IC50 175 nM Moderate DOI: 10.7270/Q2NK3KVR 1