UCSF

ZINC53224567

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 18th, 2010 38 No

Popular Name: N-[3-(cyclohexylmethyl-hydroxy-oxo-BLAHyl)-1,1-dioxo-4H-benzo[e][1,2,4]thiadiazin-7-yl]methanesulfon N-[3-(cyclohexylmethyl-hydroxy-o…

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Annotations

Vendors

    None

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) 2.97 6.03 -30.87 1 10 0 144 561.706 5 ↓
Hi High (pH 8-9.5) 3.55 5.83 -226.69 0 10 -3 152 559.69 5 ↓
Mid Mid (pH 6-8) 2.97 5.63 -27.31 0 10 0 146 560.698 5 ↓
Mid Mid (pH 6-8) 2.97 5.47 -31.4 1 10 0 144 561.706 5 ↓
Mid Mid (pH 6-8) 3.55 6.11 -112.58 1 10 -2 150 560.698 5 ↓
Lo Low (pH 4.5-6) 2.97 5.87 -30.59 2 10 0 142 562.714 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50643-2-O Hepatitis C Virus (cluster #2 Of 5), Other Other 55 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50643 Z50643 Hepatitis C Virus 11 0.29 Functional ≤ 10μM

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