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US11420970, Example 229

E3L027409
Internal ID: BDB027409
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB027409/BDB027409.sdf
Basic Properties
Compound ID
E3L027409
Internal ID
BDB027409
Molecular formula
C27H27ClN10
Molecular weight
527.036000
Exact mass
526.210869
XLogP
3.7250
TPSA
137.5500
HBA / HBD
9 / 2
Rotatable bonds
5
Heavy atoms / rings
38 / 6
Activity summary
IC50 unknown 525.00000000 nM
1 activity record(s) imported
InChIKey
JBUIPALQXPMAPR-UHFFFAOYSA-N
SMILES
Cc1ccc(-c2cc(Cn3cnc4c(N)ncnc43)c(N3CCCC(N)(c4cccc(Cl)n4)C3)cn2)cn1
Aliases
BDBM568027 (preferred) US11420970, Example 229 (source_name) BDBM568027 (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:BDBM568027 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM568027 Open - 10.7270/Q27084N0
PubChem CID156073199 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(-c2cc(Cn3cnc4c(N)ncnc43)c(N3CCCC(N)(c4cccc(Cl)n4)C3)cn2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027409/BDB027409.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027409/BDB027409.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027409/BDB027409.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027409/BDB027409.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027409/BDB027409.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM568027 IC50 525 nM Moderate DOI: 10.7270/Q27084N0 1