UCSF

ZINC13797470

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 25th, 2008 37 No

Popular Name: (4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methyl-benzoyl)amino]-4-phenyl-butanoyl]-5,5- (4R)-N-tert-butyl-3-[(2S,3S)-2-h…

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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) 3.43 6.63 -16.92 4 8 0 119 527.687 8 ↓

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 5 0.31 Binding ≤ 10μM
Z80076-3-O CEM-SS (T-cell Leukemia) (cluster #3 Of 5), Other Other 19 0.29 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 5.14 0.31 Binding ≤ 1μM
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 5.14 0.31 Binding ≤ 10μM
Z80076 Z80076 CEM-SS (T-cell Leukemia) 19 0.29 Functional ≤ 10μM

Rings

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