< Back to small molecule database

US12421228, Example 42

E3L041326
Internal ID: BDB041326
Activity data available Local docking-ready structure
Dock with O75530 Dock with Q09028
Structure
/e3_file/ligand_db/generated/BDB041326/BDB041326.sdf
Basic Properties
Compound ID
E3L041326
Internal ID
BDB041326
Molecular formula
C24H24FN5O2
Molecular weight
433.487000
Exact mass
433.191403
XLogP
4.4235
TPSA
74.0900
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 175.00000000 nM
2 activity record(s) imported
InChIKey
MXILMLDOSFJCLN-UHFFFAOYSA-N
SMILES
CCOc1cc2c(-c3cc(C)nn3C)cnc(NCc3c(F)ccc4c3CCO4)c2cn1
Aliases
BDBM773569 (preferred) US12421228, Example 42 (source_name) BDBM773569 (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:BDBM773569 medium
; target=Histone-lysine N-methyltransferase EZH2
Q09028 RBBP4;RBAP48
Histone-binding protein RBBP4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM773569 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM773569 Open - 10.7270/Q2NK3KVR
PubChem CID155235326 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1cc2c(-c3cc(C)nn3C)cnc(NCc3c(F)ccc4c3CCO4)c2cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041326/BDB041326.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041326/BDB041326.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041326/BDB041326.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041326/BDB041326.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041326/BDB041326.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
Q09028
E3 ligase component 		BindingDB:BDBM773569 IC50 175 nM Moderate DOI: 10.7270/Q2NK3KVR 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM773569 IC50 175 nM Moderate DOI: 10.7270/Q2NK3KVR 1