UCSF

ZINC14243701

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 5th, 2008 42 No

Popular Name: [(2S,4R)-2-[[acetyl-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamoyl]oxymethyl]-1,3-dioxolan-4-yl]methyl [(2S,4R)-2-[[acetyl-[(1-ethylpyr…

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Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.99 16.13 -36.96 1 10 1 107 592.798 23 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50592-3-O Oryctolagus Cuniculus (cluster #3 Of 8), Other Other 8 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50592 Z50592 Oryctolagus Cuniculus 7.5 0.27 Functional ≤ 10μM

Rings

Analogs ( Draw Identity 99% 90% 80% 70% )