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US11420970, Example 33

E3L027218
Internal ID: BDB027218
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB027218/BDB027218.sdf
Basic Properties
Compound ID
E3L027218
Internal ID
BDB027218
Molecular formula
C25H29FN8O2
Molecular weight
492.559000
Exact mass
492.239750
XLogP
2.6106
TPSA
130.2300
HBA / HBD
9 / 2
Rotatable bonds
7
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 5.50000000 nM
1 activity record(s) imported
InChIKey
AOJRLTYJVMCYOE-RUZDIDTESA-N
SMILES
COC[C@@]1(N)CCCN(c2cnc(-c3ccc(OC)cc3F)cc2Cn2cnc3c(N)ncnc32)C1
Aliases
BDBM567832 (preferred) US11420970, Example 33 (source_name) BDBM567832 (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:BDBM567832 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM567832 Open - 10.7270/Q27084N0
PubChem CID156073357 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC[C@@]1(N)CCCN(c2cnc(-c3ccc(OC)cc3F)cc2Cn2cnc3c(N)ncnc32)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027218/BDB027218.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027218/BDB027218.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027218/BDB027218.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027218/BDB027218.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027218/BDB027218.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM567832 IC50 5.5 nM Very high DOI: 10.7270/Q27084N0 1