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MS159 Negative Control 1

E3L062327
Internal ID: BDB062327
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB062327/BDB062327.sdf
Basic Properties
Compound ID
E3L062327
Internal ID
BDB062327
Molecular formula
C44H42N8O10
Molecular weight
842.866000
Exact mass
842.302390
XLogP
3.2102
TPSA
225.7500
HBA / HBD
12 / 4
Rotatable bonds
15
Heavy atoms / rings
62 / 8
Activity summary
Kd unknown 900.00000000 nM
1 activity record(s) imported
InChIKey
KIWZYPNBTSXEET-UHFFFAOYSA-N
SMILES
CN1C(=O)CCC(N2C(=O)c3cccc(NCC(=O)NCCCOc4ccc(NC(=O)c5ccc(CN(C(=O)c6ccc7c(c6)OCC(=O)N7)C6CC6)cc5)nc4)c3C2=O)C1=O
Aliases
BDBM50598858 (preferred) MS159 Negative Control 1 (source_name) BDBM50598858 (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:BDBM50598858 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50598858 Open - 10.7270/Q2V98D3T PMID: 35895319
PubChem CID164946937 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1C(=O)CCC(N2C(=O)c3cccc(NCC(=O)NCCCOc4ccc(NC(=O)c5ccc(CN(C(=O)c6ccc7c(c6)OCC(=O)N7)C6CC6)cc5)nc4)c3C2=O)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062327/BDB062327.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062327/BDB062327.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062327/BDB062327.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062327/BDB062327.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062327/BDB062327.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50598858 Kd 900 nM Moderate DOI: 10.7270/Q2V98D3T
PMID: 35895319 		1