UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]furan-2-carboxylic 3-[(1,1-dioxo-1,4-thiazinan-4-yl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) -0.24 1.03 -52.71 0 6 -1 91 258.275 3 ↓
Lo Low (pH 4.5-6) -0.24 3.18 -53.06 1 6 0 92 259.283 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-furyl]-N-methyl-methanamine 1-[3-[(1,1-dioxo-1,4-thiazinan-4…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) -0.25 0.28 -53.47 2 5 1 67 259.351 4 ↓
Lo Low (pH 4.5-6) -0.25 2.41 -131.58 3 5 2 68 260.359 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-furyl]methyl]ethanamine N-[[3-[(1,1-dioxo-1,4-thiazinan-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 0.12 1.13 -52.5 2 5 1 67 273.378 5 ↓
Lo Low (pH 4.5-6) 0.12 3.26 -132.23 3 5 2 68 274.386 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-furyl]methyl]propan-1-amine N-[[3-[(1,1-dioxo-1,4-thiazinan-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 0.63 1.89 -53.43 2 5 1 67 287.405 6 ↓
Lo Low (pH 4.5-6) 0.63 4.02 -134.33 3 5 2 68 288.413 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-furyl]methyl]propan-2-amine N-[[3-[(1,1-dioxo-1,4-thiazinan-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 0.42 1.65 -51.08 2 5 1 67 287.405 5 ↓
Lo Low (pH 4.5-6) 0.42 3.79 -129.95 3 5 2 68 288.413 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-furyl]methanamine [3-[(1,1-dioxo-1,4-thiazinan-4-y…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) -0.63 -1.61 -58.55 3 5 1 78 245.324 3 ↓
Lo Low (pH 4.5-6) -0.63 0.71 -139.21 4 5 2 79 246.332 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-methyl-2-furyl]methanamine [4-[(1,1-dioxo-1,4-thiazinan-4-y…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) -0.41 -0.72 -54.45 3 5 1 78 259.351 3 ↓
Lo Low (pH 4.5-6) -0.41 1.41 -115.29 4 5 2 79 260.359 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-methyl-2-furyl]-N-methyl-methanamine 1-[4-[(1,1-dioxo-1,4-thiazinan-4…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) -0.03 1.16 -49.03 2 5 1 67 273.378 4 ↓
Lo Low (pH 4.5-6) -0.03 3.29 -110.68 3 5 2 68 274.386 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-methyl-2-furyl]methyl]ethanamine N-[[4-[(1,1-dioxo-1,4-thiazinan-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 0.34 1.99 -48.27 2 5 1 67 287.405 5 ↓
Lo Low (pH 4.5-6) 0.34 4.09 -110.68 3 5 2 68 288.413 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-methyl-2-furyl]methyl]propan-1-amine N-[[4-[(1,1-dioxo-1,4-thiazinan-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 0.85 2.75 -49.11 2 5 1 67 301.432 6 ↓
Lo Low (pH 4.5-6) 0.85 4.84 -112.18 3 5 2 68 302.44 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-methyl-2-furyl]methyl]propan-2-amine N-[[4-[(1,1-dioxo-1,4-thiazinan-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 0.64 2.53 -46.89 2 5 1 67 301.432 5 ↓
Lo Low (pH 4.5-6) 0.64 4.67 -110.07 3 5 2 68 302.44 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-methyl-2-furyl]methyl]-2-methyl-propan-2-amine N-[[4-[(1,1-dioxo-1,4-thiazinan-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.15 2.97 -45 2 5 1 67 315.459 5 ↓
Lo Low (pH 4.5-6) 1.15 5.07 -108.75 3 5 2 68 316.467 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-methyl-2-furyl]methyl]-2-methyl-propan-1-amine N-[[4-[(1,1-dioxo-1,4-thiazinan-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.09 3.46 -49.21 2 5 1 67 315.459 6 ↓
Lo Low (pH 4.5-6) 1.09 5.59 -112.65 3 5 2 68 316.467 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-furyl]methyl]-2-methyl-propan-1-amine N-[[3-[(1,1-dioxo-1,4-thiazinan-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 0.87 2.58 -53.65 2 5 1 67 301.432 6 ↓
Lo Low (pH 4.5-6) 0.87 4.71 -136 3 5 2 68 302.44 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-furyl]methyl]-2-methyl-propan-2-amine N-[[3-[(1,1-dioxo-1,4-thiazinan-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 0.93 2.08 -49.04 2 5 1 67 301.432 5 ↓
Lo Low (pH 4.5-6) 0.93 4.21 -129.35 3 5 2 68 302.44 5 ↓

Parameters Provided:

ring.id = 79743
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 79743 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=79743&filter.purchasability=annotated

Embed Link to Results