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BDBM745492

E3L038315
Internal ID: BDB038315
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB038315/BDB038315.sdf
Basic Properties
Compound ID
E3L038315
Internal ID
BDB038315
Molecular formula
C45H44F2N12O5
Molecular weight
870.922000
Exact mass
870.352569
XLogP
4.7088
TPSA
229.4700
HBA / HBD
14 / 4
Rotatable bonds
14
Heavy atoms / rings
64 / 9
Activity summary
IC50 > 1000.00000000 nM
1 activity record(s) imported
InChIKey
LIGMFUAIKXOMQZ-JWERODGISA-N
SMILES
Nc1ncnc2c1ncn2Cc1cc(-c2cc(F)c(OCCCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c(F)c2)ncc1N1CCC[C@@](N)(c2ccccn2)C1
Aliases
BDBM745492 (preferred) BDBM745492 (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:BDBM745492 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM745492 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(OCCCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c(F)c2)ncc1N1CCC[C@@](N)(c2ccccn2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038315/BDB038315.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038315/BDB038315.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038315/BDB038315.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038315/BDB038315.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038315/BDB038315.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM745492 IC50 >1000 nM Moderate DOI: 10.7270/Q2KS6X42 1