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BDBM50627876

E3L064046
Internal ID: BDB064046
Activity data available Local docking-ready structure
Dock with O96028 Dock with Q9BZ95
Structure
/e3_file/ligand_db/generated/BDB064046/BDB064046.sdf
Basic Properties
Compound ID
E3L064046
Internal ID
BDB064046
Molecular formula
C61H87N7O18S
Molecular weight
1238.465000
Exact mass
1237.582830
XLogP
3.8290
TPSA
288.6000
HBA / HBD
19 / 6
Rotatable bonds
48
Heavy atoms / rings
87 / 7
Activity summary
Kd unknown 46.00000000 nM
2 activity record(s) imported
InChIKey
JXTDBIVBSAFNBJ-PLCURSASSA-N
SMILES
O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)c1ccc(NC(=O)c2ccc(CN(C(=O)c3ccc4c(c3)OCC(=O)N4)C3CC3)cc2)cc1
Aliases
BDBM50627876 (preferred) BDBM50627876 (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:BDBM50627876 medium
; target=Histone-lysine N-methyltransferase NSD2
Q9BZ95 NSD3;WHSC1L1;DC28
Histone-lysine N-methyltransferase NSD3		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50627876 medium
; target=Histone-lysine N-methyltransferase NSD3
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50627876 Open - 10.1021/acs.jmedchem.3c00948 PMID: 37578463
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Reference O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)c1ccc(NC(=O)c2ccc(CN(C(=O)c3ccc4c(c3)OCC(=O)N4)C3CC3)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064046/BDB064046.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064046/BDB064046.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064046/BDB064046.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064046/BDB064046.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064046/BDB064046.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50627876 Kd 46 nM High DOI: 10.1021/acs.jmedchem.3c00948
PMID: 37578463 		1
Histone-lysine N-methyltransferase NSD3
Q9BZ95
E3 ligase component 		BindingDB:BDBM50627876 Kd 46 nM High DOI: 10.1021/acs.jmedchem.3c00948
PMID: 37578463 		1