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US11420970, Example 186

E3L027367
Internal ID: BDB027367
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB027367/BDB027367.sdf
Basic Properties
Compound ID
E3L027367
Internal ID
BDB027367
Molecular formula
C28H26ClN9O2
Molecular weight
556.030000
Exact mass
555.189799
XLogP
3.7503
TPSA
143.1200
HBA / HBD
10 / 2
Rotatable bonds
5
Heavy atoms / rings
40 / 7
Activity summary
IC50 unknown 525.00000000 nM
1 activity record(s) imported
InChIKey
KPLOUGZCWQRDSX-UHFFFAOYSA-N
SMILES
Nc1ncnc2c1ncn2Cc1cc(-c2ccc3c(c2)OCO3)ncc1N1CCCC(N)(c2cccc(Cl)n2)C1
Aliases
BDBM567985 (preferred) US11420970, Example 186 (source_name) BDBM567985 (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:BDBM567985 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM567985 Open - 10.7270/Q27084N0
PubChem CID156073178 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ncnc2c1ncn2Cc1cc(-c2ccc3c(c2)OCO3)ncc1N1CCCC(N)(c2cccc(Cl)n2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027367/BDB027367.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027367/BDB027367.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027367/BDB027367.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027367/BDB027367.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027367/BDB027367.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM567985 IC50 525 nM Moderate DOI: 10.7270/Q27084N0 1