UCSF

ZINC14943265

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 17th, 2008 41 No

Popular Name: 5-amino-N-[3-[(1R)-1-[(6R)-4-hydroxy-2-oxo-6-phenethyl-6-propyl-5H-pyran-3-yl]-2,2-dimethyl-propyl]p 5-amino-N-[3-[(1R)-1-[(6R)-4-hyd…

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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) 7.09 11.85 -43.63 3 8 0 132 577.747 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 0 0.00 Binding ≤ 10μM
Q72874-1-V Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 1), Viral Viruses 230 0.23 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 0.2 0.33 Binding ≤ 1μM
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 0.2 0.33 Binding ≤ 10μM
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 230 0.23 Functional ≤ 10μM

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