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Epz-719

E3L061430
Internal ID: BDB061430
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB061430/BDB061430.sdf
Basic Properties
Compound ID
E3L061430
Internal ID
BDB061430
Molecular formula
C22H31FN4O3S
Molecular weight
450.580000
Exact mass
450.210090
XLogP
2.6221
TPSA
85.5100
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 8.00000000 nM
1 activity record(s) imported
InChIKey
ZLVKIBLQXFILMA-IKGGRYGDSA-N
SMILES
Cc1ccc(F)c2cc(C(=O)N[C@@H]3CCC[C@H](N4CC[C@H](N(C)S(C)(=O)=O)C4)C3)[nH]c12
Aliases
BDBM50582885 (preferred) Epz-719 (source_name) BDBM50582885 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O96028 NSD2;KIAA1090;MMSET;TRX5;WHSC1
Histone-lysine N-methyltransferase NSD2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50582885 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50582885 Open - 10.7270/Q2H70MGD PMID: 38805937
PubChem CID156599545 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(F)c2cc(C(=O)N[C@@H]3CCC[C@H](N4CC[C@H](N(C)S(C)(=O)=O)C4)C3)[nH]c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061430/BDB061430.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061430/BDB061430.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061430/BDB061430.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061430/BDB061430.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061430/BDB061430.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50582885 IC50 8 nM Very high DOI: 10.7270/Q2H70MGD
PMID: 38805937 		1