UCSF

ZINC43589908

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Substance Information

In ZINC since Heavy atoms Benign functionality
May 15th, 2010 41 No

Popular Name: (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-[(3R)-4-hydroxy-3-methyl-4-oxo-butanoyl]oxy-1-isoprope (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR…

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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) 7.49 18.26 -96.78 0 6 -2 107 568.795 7 ↓
Lo Low (pH 4.5-6) 7.49 16.35 -46.5 1 6 -1 104 569.803 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50607-8-O Human Immunodeficiency Virus 1 (cluster #8 Of 10), Other Other 16 0.27 Functional ≤ 10μM
Z50607-8-O Human Immunodeficiency Virus 1 (cluster #8 Of 10), Other Other 120 0.24 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50607 Z50607 Human Immunodeficiency Virus 1 16 0.27 Functional ≤ 10μM

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