UCSF

ZINC36140054

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 23rd, 2009 44 No

Popular Name: 4-[[(2S,3S,4S,5R)-2,5-dibenzyloxy-6-[(4-cyanophenyl)methoxy]-3,4-dihydroxy-hexoxy]methyl]benzonitril 4-[[(2S,3S,4S,5R)-2,5-dibenzylox…

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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) 5.26 13.71 -17.25 2 8 0 125 592.692 17 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q72874-2-V Human Immunodeficiency Virus Type 1 Protease (cluster #2 Of 3), Viral Viruses 4300 0.17 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 4300 0.17 Binding ≤ 10μM

Rings

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