UCSF

ZINC36140527

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Substance Information

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

Popular Name: (5S)-N-[(1S,2R)-1-benzyl-2-hydroxy-3-[(3-methoxyphenyl)sulfonyl-[[(2S)-tetrahydrofuran-2-yl]methyl]a (5S)-N-[(1S,2R)-1-benzyl-2-hydro…

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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) 3.34 7.93 -30.97 2 11 0 135 623.728 13 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q72874-1-V Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral Viruses 42 0.23 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 42 0.23 Binding ≤ 1μM
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 42 0.23 Binding ≤ 10μM

Rings

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