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Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-(1H-imidazol-5-yl)methanamine N-[[(3S)-1,1-dioxothiolan-3-yl]m…

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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) -0.37 1.51 -60.13 3 5 1 79 230.313 4 ↓
Hi High (pH 8-9.5) -0.37 0.11 -16.26 2 5 0 75 229.305 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-1-(1H-imidazol-5-yl)methanamine N-[[(3R)-1,1-dioxothiolan-3-yl]m…

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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) -0.37 1.51 -59.62 3 5 1 79 230.313 4 ↓
Hi High (pH 8-9.5) -0.37 0.16 -15.91 2 5 0 75 229.305 4 ↓

Analogs

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Popular Name: N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-(4-methyl-1H-imidazol-5-yl)methanamine N-[[(3S)-1,1-dioxothiolan-3-yl]m…

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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) -0.15 2.03 -60.23 3 5 1 79 244.34 4 ↓
Hi High (pH 8-9.5) -0.15 0.65 -16.96 2 5 0 75 243.332 4 ↓
Lo Low (pH 4.5-6) -0.15 2.47 -131.59 4 5 2 81 245.348 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-1-(4-methyl-1H-imidazol-5-yl)methanamine N-[[(3R)-1,1-dioxothiolan-3-yl]m…

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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) -0.15 2.03 -59.71 3 5 1 79 244.34 4 ↓
Hi High (pH 8-9.5) -0.15 0.71 -16.4 2 5 0 75 243.332 4 ↓
Lo Low (pH 4.5-6) -0.15 2.47 -131.49 4 5 2 81 245.348 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-(2-methyl-1H-imidazol-4-yl)methanamine N-[[(3S)-1,1-dioxothiolan-3-yl]m…

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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) -0.28 1.37 -60.23 3 5 1 79 244.34 4 ↓
Hi High (pH 8-9.5) -0.28 -0.04 -16.33 2 5 0 75 243.332 4 ↓
Lo Low (pH 4.5-6) -0.28 1.8 -130.83 4 5 2 81 245.348 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-1-(2-methyl-1H-imidazol-4-yl)methanamine N-[[(3R)-1,1-dioxothiolan-3-yl]m…

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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) -0.28 1.36 -59.69 3 5 1 79 244.34 4 ↓
Hi High (pH 8-9.5) -0.28 0.02 -15.95 2 5 0 75 243.332 4 ↓
Lo Low (pH 4.5-6) -0.28 1.8 -130.84 4 5 2 81 245.348 4 ↓

Parameters Provided:

ring.id = 152828
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 = 152828 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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