UCSF

ZINC36139733

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 23rd, 2009 40 No

Popular Name: (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1R,2R)-2-hydroxyindan-1-yl]amino]-5-oxo-pentyl]-N-tert-butyl (2S)-1-[(2S,4R)-4-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) 2.73 7.72 -49.51 5 8 1 106 551.752 11 ↓
Mid Mid (pH 6-8) 2.73 5.47 -14.33 4 8 0 105 550.744 11 ↓

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 6 0.29 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 6.1 0.29 Binding ≤ 1μM
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 6.1 0.29 Binding ≤ 10μM

Rings

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