UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2R,3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-1,4-dihydro-1,2,4-triazol-5-one 3-[(2R,3aS,7aR)-2,3,3a,4,5,6,7,7…

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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) 0.79 1.89 -48.85 4 5 1 78 209.273 1 ↓
Hi High (pH 8-9.5) 0.79 0.51 -6.97 3 5 0 74 208.265 1 ↓
Hi High (pH 8-9.5) 1.24 -0.16 -43.2 3 5 0 81 208.265 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2R,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-1,4-dihydro-1,2,4-triazol-5-one 3-[(2R,3aS,7aS)-2,3,3a,4,5,6,7,7…

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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) 0.79 2 -46.79 4 5 1 78 209.273 1 ↓
Hi High (pH 8-9.5) 0.79 0.66 -6.81 3 5 0 74 208.265 1 ↓
Hi High (pH 8-9.5) 1.24 -0.18 -39.26 3 5 0 81 208.265 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2R,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-1,4-dihydro-1,2,4-triazol-5-one 3-[(2R,3aR,7aR)-2,3,3a,4,5,6,7,7…

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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) 0.79 2.15 -48.42 4 5 1 78 209.273 1 ↓
Hi High (pH 8-9.5) 0.79 0.84 -7.27 3 5 0 74 208.265 1 ↓
Hi High (pH 8-9.5) 1.24 0.35 -45.79 3 5 0 81 208.265 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2R,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-1,4-dihydro-1,2,4-triazol-5-one 3-[(2R,3aR,7aS)-2,3,3a,4,5,6,7,7…

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) 0.79 1.92 -48.35 4 5 1 78 209.273 1 ↓
Hi High (pH 8-9.5) 0.79 0.6 -7.1 3 5 0 74 208.265 1 ↓
Hi High (pH 8-9.5) 1.24 -0.28 -42.59 3 5 0 81 208.265 1 ↓

Parameters Provided:

ring.id = 608256
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 = 608256 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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