UCSF

ZINC43990023

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Substance Information

In ZINC since Heavy atoms Benign functionality
May 21st, 2010 46 No

Popular Name: (2R,4S)-2-benzyl-5-[(3S,5R)-3,5-dibenzyl-3-methyl-2-oxo-pyrrolidin-1-yl]-4-hydroxy-N-[(1R,2R)-2-hydr (2R,4S)-2-benzyl-5-[(3S,5R)-3,5-…

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Annotations

Vendors

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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) 5.84 15.47 -16.09 3 6 0 90 616.802 12 ↓

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 170 0.21 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 170 0.21 Binding ≤ 1μM
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 170 0.21 Binding ≤ 10μM

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