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US11420970, Example 265

E3L027444
Internal ID: BDB027444
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB027444/BDB027444.sdf
Basic Properties
Compound ID
E3L027444
Internal ID
BDB027444
Molecular formula
C25H28ClN9
Molecular weight
490.015000
Exact mass
489.215620
XLogP
3.1697
TPSA
115.0100
HBA / HBD
8 / 2
Rotatable bonds
5
Heavy atoms / rings
35 / 6
Activity summary
IC50 > 1000.00000000 nM
1 activity record(s) imported
InChIKey
DHWVIGDBNGLKNH-UHFFFAOYSA-N
SMILES
Nc1nccc2c1ncn2Cc1cc(N2CCC2)ncc1N1CCCC(N)(c2cccc(Cl)n2)C1
Aliases
BDBM568063 (preferred) US11420970, Example 265 (source_name) BDBM568063 (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:BDBM568063 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM568063 Open - 10.7270/Q27084N0
PubChem CID164850540 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1nccc2c1ncn2Cc1cc(N2CCC2)ncc1N1CCCC(N)(c2cccc(Cl)n2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027444/BDB027444.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027444/BDB027444.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027444/BDB027444.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027444/BDB027444.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027444/BDB027444.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM568063 IC50 >1000 nM Moderate DOI: 10.7270/Q27084N0 1