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BDBM50627889

E3L064059
Internal ID: BDB064059
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB064059/BDB064059.sdf
Basic Properties
Compound ID
E3L064059
Internal ID
BDB064059
Molecular formula
C39H49N9O6
Molecular weight
739.878000
Exact mass
739.380580
XLogP
3.0716
TPSA
233.8600
HBA / HBD
8 / 8
Rotatable bonds
19
Heavy atoms / rings
54 / 5
Activity summary
Kd unknown 14.00000000 nM
2 activity record(s) imported
InChIKey
XRTKGOLGVZDDJM-HKBQPEDESA-N
SMILES
N=C(N)NCCC[C@H](N)C(=O)NCCCCCCNC(=O)c1ccc(NC(=O)c2ccc(CN(C(=O)c3ccc4c(c3)OCC(=O)N4)C3CC3)cc2)cc1
Aliases
BDBM50627889 (preferred) BDBM50627889 (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:BDBM50627889 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50627889 Open - 10.1021/acs.jmedchem.3c00948 PMID: 37578463
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N=C(N)NCCC[C@H](N)C(=O)NCCCCCCNC(=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/BDB064059/BDB064059.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064059/BDB064059.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064059/BDB064059.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064059/BDB064059.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064059/BDB064059.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50627889 EC50 1200 nM Low DOI: 10.1021/acs.jmedchem.3c00948
PMID: 37578463 		1
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50627889 Kd 14 nM High DOI: 10.1021/acs.jmedchem.3c00948
PMID: 37578463 		1