UCSF
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Analogs

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Popular Name: (5-amino-1H-1,2,4-triazol-3-yl)-[(3R)-3-methylthiomorpholin-4-yl]methanone (5-amino-1H-1,2,4-triazol-3-yl)-…

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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) -0.55 4 -10.72 3 6 0 88 227.293 1 ↓
Hi High (pH 8-9.5) -0.55 3.83 -37.97 2 6 -1 86 226.285 1 ↓

Analogs

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Popular Name: (5-amino-1H-1,2,4-triazol-3-yl)-[(3S)-3-methylthiomorpholin-4-yl]methanone (5-amino-1H-1,2,4-triazol-3-yl)-…

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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) -0.55 4.06 -10.58 3 6 0 88 227.293 1 ↓
Hi High (pH 8-9.5) -0.55 3.89 -37.69 2 6 -1 86 226.285 1 ↓

Analogs

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Popular Name: (5-amino-1H-1,2,4-triazol-3-yl)-[(2S,6R)-2,6-dimethylthiomorpholin-4-yl]methanone (5-amino-1H-1,2,4-triazol-3-yl)-…

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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 4.78 -11.42 3 6 0 88 241.32 1 ↓
Hi High (pH 8-9.5) -0.15 4.61 -38.52 2 6 -1 86 240.312 1 ↓

Analogs

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Popular Name: (5-amino-1H-1,2,4-triazol-3-yl)-[(2S,6S)-2,6-dimethylthiomorpholin-4-yl]methanone (5-amino-1H-1,2,4-triazol-3-yl)-…

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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 5.11 -11.15 3 6 0 88 241.32 1 ↓
Hi High (pH 8-9.5) -0.15 4.95 -38.36 2 6 -1 86 240.312 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5-amino-1H-1,2,4-triazol-3-yl)-[(2R,6R)-2,6-dimethylthiomorpholin-4-yl]methanone (5-amino-1H-1,2,4-triazol-3-yl)-…

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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 5.11 -11.13 3 6 0 88 241.32 1 ↓
Hi High (pH 8-9.5) -0.15 4.94 -37.86 2 6 -1 86 240.312 1 ↓

Parameters Provided:

ring.id = 445529
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 = 445529 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=445529&filter.purchasability=annotated

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