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BDBM745497

E3L038320
Internal ID: BDB038320
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB038320/BDB038320.sdf
Basic Properties
Compound ID
E3L038320
Internal ID
BDB038320
Molecular formula
C47H48F2N12O5
Molecular weight
898.976000
Exact mass
898.383869
XLogP
5.5584
TPSA
215.4800
HBA / HBD
14 / 4
Rotatable bonds
16
Heavy atoms / rings
66 / 9
Activity summary
IC50 > 1000.00000000 nM
1 activity record(s) imported
InChIKey
ZRUTYQLCNNKFJV-PFTIORHPSA-N
SMILES
COc1c(F)cc(-c2cc(Cn3cnc4c(NCCCCCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)ncnc43)c(N3CCC[C@](N)(c4ccccn4)C3)cn2)cc1F
Aliases
BDBM745497 (preferred) BDBM745497 (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:BDBM745497 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM745497 Open - 10.7270/Q2KS6X42
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1c(F)cc(-c2cc(Cn3cnc4c(NCCCCCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)ncnc43)c(N3CCC[C@](N)(c4ccccn4)C3)cn2)cc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038320/BDB038320.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038320/BDB038320.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038320/BDB038320.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038320/BDB038320.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038320/BDB038320.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM745497 IC50 >1000 nM Moderate DOI: 10.7270/Q2KS6X42 1