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US11420970, Example 22

E3L027207
Internal ID: BDB027207
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB027207/BDB027207.sdf
Basic Properties
Compound ID
E3L027207
Internal ID
BDB027207
Molecular formula
C42H53F2N7O7
Molecular weight
805.924000
Exact mass
805.397453
XLogP
8.9915
TPSA
159.8900
HBA / HBD
11 / 1
Rotatable bonds
9
Heavy atoms / rings
58 / 6
Activity summary
IC50 unknown 5.50000000 nM
1 activity record(s) imported
InChIKey
TTWUHYDPCXBQBA-UHFFFAOYSA-N
SMILES
CC(C)(C)OC(=O)NC1(COC2CC2)CCCC(c2cnc(-c3ccc(F)c(F)c3)cc2Cn2cnc3c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ncnc32)C1
Aliases
BDBM567821 (preferred) US11420970, Example 22 (source_name) BDBM567821 (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:BDBM567821 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM567821 Open - 10.7270/Q27084N0
PubChem CID164850541 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)OC(=O)NC1(COC2CC2)CCCC(c2cnc(-c3ccc(F)c(F)c3)cc2Cn2cnc3c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ncnc32)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027207/BDB027207.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027207/BDB027207.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027207/BDB027207.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027207/BDB027207.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027207/BDB027207.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM567821 IC50 5.5 nM Very high DOI: 10.7270/Q27084N0 1