UCSF

ZINC08626709

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 28th, 2007 28 No

Popular Name: 2-[(2,4-dichloro-5-methylphenyl)sulfonyl]-1,3-dinitro-5-(trifluoromethyl)benzene 2-[(2,4-dichloro-5-methylphenyl)…

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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) 5.11 2.37 -12.65 0 8 0 125 459.185 5 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 2.66e-04 g/l DrugBank-experimental

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 300 0.33 Binding ≤ 10μM
Z50459-1-O Leishmania Donovani (cluster #1 Of 8), Other Other 2301 0.28 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
R1A_CVHSA P0C6U8 SARS Coronavirus 3C-like Proteinase, Cvhsa 300 0.33 Binding ≤ 1μM
R1A_CVHSA P0C6U8 SARS Coronavirus 3C-like Proteinase, Cvhsa 300 0.33 Binding ≤ 10μM
Z50459 Z50459 Leishmania Donovani 2300 0.28 Functional ≤ 10μM

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

No pre-computed analogs available. Try a structural similarity search.