UCSF

ZINC28464167

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 28th, 2009 22 Yes

Popular Name: 1-(benzothiophen-2-ylmethyl)-5-fluoro-indoline-2,3-dione 1-(benzothiophen-2-ylmethyl)-5-f…

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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) 2.87 9.57 -15.25 0 3 0 39 311.337 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
R1A-1-V SARS Coronavirus 3C-like Proteinase (cluster #1 Of 2), Viral Viruses 4820 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
R1A_CVHSA P0C6U8 SARS Coronavirus 3C-like Proteinase, Cvhsa 4820 0.34 Binding ≤ 10μM

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