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BDBM745483

E3L038306
Internal ID: BDB038306
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB038306/BDB038306.sdf
Basic Properties
Compound ID
E3L038306
Internal ID
BDB038306
Molecular formula
C41H41F4N11O6
Molecular weight
859.842000
Exact mass
859.317741
XLogP
3.3930
TPSA
236.8100
HBA / HBD
14 / 5
Rotatable bonds
14
Heavy atoms / rings
62 / 8
Activity summary
IC50 < 50.00000000 nM
1 activity record(s) imported
InChIKey
XMTDVVZFYPARAI-ZBQXBNHNSA-N
SMILES
Nc1ncnc2c1ncn2Cc1cc(-c2cc(F)c(OCCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc2F)ncc1N1CCC[C@](N)([C@H](O)C(F)F)C1
Aliases
BDBM745483 (preferred) BDBM745483 (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:BDBM745483 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM745483 Open - 10.7270/Q2KS6X42
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ncnc2c1ncn2Cc1cc(-c2cc(F)c(OCCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc2F)ncc1N1CCC[C@](N)([C@H](O)C(F)F)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038306/BDB038306.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038306/BDB038306.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038306/BDB038306.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038306/BDB038306.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038306/BDB038306.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM745483 IC50 <50 nM High DOI: 10.7270/Q2KS6X42 1