UCSF

ZINC49776032

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 9th, 2010 35 Yes

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

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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) 2.06 4.36 -30.61 1 10 0 144 521.641 6 ↓
Hi High (pH 8-9.5) 2.64 4.15 -222.08 0 10 -3 152 519.625 6 ↓
Mid Mid (pH 6-8) 2.06 3.79 -28.99 1 10 0 144 521.641 6 ↓
Mid Mid (pH 6-8) 2.64 3.21 -111.2 1 10 -2 150 520.633 6 ↓
Lo Low (pH 4.5-6) 2.06 4.19 -29.68 2 10 0 142 522.649 6 ↓

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 89 0.28 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50643 Z50643 Hepatitis C Virus 89 0.28 Functional ≤ 10μM

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