UCSF

ZINC70454645

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Substance Information

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

Popular Name: 4-cyano-N-[3-[(1R)-1-[(2S)-4-hydroxy-6-oxo-2-phenethyl-2-propyl-3H-pyran-5-yl]-2,2-dimethyl-propyl]p 4-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) 7.93 15.76 -45.55 0 7 -1 115 585.746 11 ↓
Mid Mid (pH 6-8) 7.93 15.77 -17.39 1 7 0 113 586.754 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 12 0.26 Binding ≤ 10μM
Q72874-1-V Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 1), Viral Viruses 1200 0.20 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 12 0.26 Binding ≤ 1μM
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 12 0.26 Binding ≤ 10μM
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 1200 0.20 Functional ≤ 10μM

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