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US11420970, Example 322

E3L027498
Internal ID: BDB027498
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB027498/BDB027498.sdf
Basic Properties
Compound ID
E3L027498
Internal ID
BDB027498
Molecular formula
C27H31F2N9O
Molecular weight
535.603000
Exact mass
535.261963
XLogP
2.9631
TPSA
132.0800
HBA / HBD
8 / 2
Rotatable bonds
7
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 525.00000000 nM
1 activity record(s) imported
InChIKey
VCUOTECLGKIUBH-MHZLTWQESA-N
SMILES
CN(C)C(=O)CC[C@@]1(N)CCCN(c2cnc(-c3ccc(F)c(F)c3)cc2Cn2cnc3c(N)ncnc32)C1
Aliases
BDBM568120 (preferred) US11420970, Example 322 (source_name) BDBM568120 (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:BDBM568120 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM568120 Open - 10.7270/Q27084N0
PubChem CID156067104 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)C(=O)CC[C@@]1(N)CCCN(c2cnc(-c3ccc(F)c(F)c3)cc2Cn2cnc3c(N)ncnc32)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027498/BDB027498.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027498/BDB027498.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027498/BDB027498.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027498/BDB027498.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027498/BDB027498.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM568120 IC50 525 nM Moderate DOI: 10.7270/Q27084N0 1