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US11420970, Example 192

E3L027373
Internal ID: BDB027373
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB027373/BDB027373.sdf
Basic Properties
Compound ID
E3L027373
Internal ID
BDB027373
Molecular formula
C28H24ClF3N8
Molecular weight
565.003000
Exact mass
564.176455
XLogP
5.4963
TPSA
121.4200
HBA / HBD
7 / 2
Rotatable bonds
5
Heavy atoms / rings
40 / 6
Activity summary
IC50 unknown 525.00000000 nM
1 activity record(s) imported
InChIKey
USILTGLPCKMFRE-GMTYSHBUSA-N
SMILES
Nc1ncnc2c1ncn2Cc1cc(-c2ccc(F)c(F)c2)ncc1C1CCC[C@](N)(c2nc(Cl)ccc2F)C1
Aliases
BDBM567991 (preferred) US11420970, Example 192 (source_name) BDBM567991 (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:BDBM567991 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM567991 Open - 10.7270/Q27084N0
PubChem CID164850542 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ncnc2c1ncn2Cc1cc(-c2ccc(F)c(F)c2)ncc1C1CCC[C@](N)(c2nc(Cl)ccc2F)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027373/BDB027373.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027373/BDB027373.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027373/BDB027373.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027373/BDB027373.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027373/BDB027373.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM567991 IC50 525 nM Moderate DOI: 10.7270/Q27084N0 1