UCSF

ZINC38158972

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Substance Information

In ZINC since Heavy atoms Benign functionality
January 5th, 2010 45 No

Popular Name: (3S,4S)-4-[[(2R)-2-[[(3S,4S)-4-[[(2R)-2-[[(2R)-2-acetamido-3-methyl-butanoyl]amino]-3-methyl-butanoy (3S,4S)-4-[[(2R)-2-[[(3S,4S)-4-[…

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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) 0.21 4.15 -56.37 7 14 -1 226 642.815 20 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q4U254-2-V Human Rhinovirus A Protease (cluster #2 Of 3), Viral Viruses 5 0.26 Binding ≤ 10μM
Q72874-1-V Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral Viruses 20 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 20 0.24 Binding ≤ 1μM
Q4U254_9ENTO Q4U254 Human Rhinovirus A Protease, 9ento 5 0.26 Binding ≤ 1μM
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 20 0.24 Binding ≤ 10μM
Q4U254_9ENTO Q4U254 Human Rhinovirus A Protease, 9ento 5 0.26 Binding ≤ 10μM

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