UCSF

ZINC70454646

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 15th, 2011 42 No

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

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Download: MOL2 SDF SMILES Flexibase

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) 7.20 13.88 -48.34 0 8 -1 128 586.734 11 ↓
Lo Low (pH 4.5-6) 7.20 13.89 -17.64 1 8 0 126 587.742 11 ↓
Lo Low (pH 4.5-6) 7.20 14.37 -42.25 1 8 0 130 587.742 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 2 0.29 Binding ≤ 10μM
Q72874-1-V Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 1), Viral Viruses 140 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 1.9 0.29 Binding ≤ 1μM
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 1.9 0.29 Binding ≤ 10μM
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 140 0.23 Functional ≤ 10μM

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