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Ezm-0414

E3L062158
Internal ID: BDB062158
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB062158/BDB062158.sdf
Basic Properties
Compound ID
E3L062158
Internal ID
BDB062158
Molecular formula
C22H29FN4O2
Molecular weight
400.498000
Exact mass
400.227454
XLogP
2.8205
TPSA
68.4400
HBA / HBD
3 / 2
Rotatable bonds
3
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 18.00000000 nM
1 activity record(s) imported
InChIKey
PGNLXEBQMQHFNK-SJORKVTESA-N
SMILES
CC(=O)N1CCN([C@H]2CCC[C@@H](NC(=O)c3cc4c(F)ccc(C)c4[nH]3)C2)CC1
Aliases
BDBM50594406 (preferred) Ezm-0414 (source_name) BDBM50594406 (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:BDBM50594406 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50594406 Open - 10.7270/Q2H70MGD PMID: 38805937
PubChem CID146395245 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCN([C@H]2CCC[C@@H](NC(=O)c3cc4c(F)ccc(C)c4[nH]3)C2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062158/BDB062158.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062158/BDB062158.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062158/BDB062158.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062158/BDB062158.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062158/BDB062158.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50594406 IC50 18 nM High DOI: 10.7270/Q2H70MGD
PMID: 38805937 		1