UCSF
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Analogs

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Popular Name: 1-(3,3-dimethylmorpholin-4-yl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone 1-(3,3-dimethylmorpholin-4-yl)-2…

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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) -0.25 7.46 -23.23 0 9 0 106 269.261 3 ↓

Analogs

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Popular Name: 2-(3-amino-1,2,4-triazol-1-yl)-1-morpholino-ethanone 2-(3-amino-1,2,4-triazol-1-yl)-1…

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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) -1.54 3.4 -19.55 2 7 0 86 211.225 2 ↓

Analogs

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Popular Name: (2S)-2-(3-amino-1,2,4-triazol-1-yl)-1-morpholino-propan-1-one (2S)-2-(3-amino-1,2,4-triazol-1-…

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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) -1.18 3.43 -14.56 2 7 0 86 225.252 2 ↓

Analogs

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Popular Name: (2R)-2-(3-amino-1,2,4-triazol-1-yl)-1-morpholino-propan-1-one (2R)-2-(3-amino-1,2,4-triazol-1-…

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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) -1.18 3.58 -9.43 2 7 0 86 225.252 2 ↓

Analogs

40328529
40328529
40328530
40328530

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3-amino-1,2,4-triazol-1-yl)-1-(3,3-dimethylmorpholin-4-yl)ethanone 2-(3-amino-1,2,4-triazol-1-yl)-1…

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) -0.73 4.72 -17.7 2 7 0 86 239.279 2 ↓

Parameters Provided:

ring.id = 558127
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 = 558127 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=558127&filter.purchasability=annotated

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