UCSF

ZINC26662512

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 8th, 2009 48 No

Popular Name: (3S)-3-[[(2S)-2-acetamido-4-hydroxy-4-oxo-butanoyl]amino]-4-[[(1S,2S)-1-[[(1S)-1-[(2S)-2-[[(1S)-1-fo (3S)-3-[[(2S)-2-acetamido-4-hydr…

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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) -1.40 7.6 -124.78 5 17 -2 263 680.756 20 ↓
Lo Low (pH 4.5-6) -1.40 6.15 -64.35 6 17 -1 260 681.764 20 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
A3EZI9-2-V Hepatitis C Virus NS3 Protease/helicase (cluster #2 Of 3), Viral Viruses 10000 0.15 Binding ≤ 10μM
D2K2A8-1-V Hepatitis C Virus NS4A Protein (cluster #1 Of 1), Viral Viruses 10000 0.15 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
A3EZI9_9HEPC A3EZI9 Hepatitis C Virus NS3 Protease/helicase, 9hepc 10000 0.15 Binding ≤ 10μM
D2K2A8_9HEPC D2K2A8 Hepatitis C Virus NS4A Protein, 9hepc 10000 0.15 Binding ≤ 10μM

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