UCSF

ZINC14768683

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 15th, 2008 42 No

Popular Name: N-[3-[(1S)-1-[(6S)-2-hydroxy-4-oxo-6-phenethyl-6-propyl-5H-pyran-3-yl]propyl]phenyl]-5-(trifluoromet N-[3-[(1S)-1-[(6S)-2-hydroxy-4-o…

Find On: PubMed — Wikipedia — Google

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

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CATE-1-E Cathepsin E (cluster #1 Of 2), Eukaryotic Eukaryotes 9000 0.17 Binding ≤ 10μM
PEPA-2-E Pepsin A (cluster #2 Of 2), Eukaryotic Eukaryotes 2000 0.19 Binding ≤ 10μM
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 3), Viral Viruses 410 0.21 Binding ≤ 10μM
Q72874-1-V Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 1), Viral Viruses 140 0.23 Functional ≤ 10μM
Q72874-1-V Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 1), Viral Viruses 1700 0.19 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 0.1 0.33 Binding ≤ 1μM
CATE_HUMAN P14091 Cathepsin E, Human 9000 0.17 Binding ≤ 10μM
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 0.1 0.33 Binding ≤ 10μM
PEPA_HUMAN P00790 Pepsin A, Human 2000 0.19 Binding ≤ 10μM
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 140 0.23 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
MHC class II antigen presentation

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