UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 5-methyl-2-[(3R)-pyrrolidin-3-yl]sulfanyl-1H-benzimidazole 5-methyl-2-[(3R)-pyrrolidin-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) 2.68 5.41 -44.38 3 3 1 45 234.348 2 ↓
Hi High (pH 8-9.5) 2.68 3.97 -6.67 2 3 0 41 233.34 2 ↓
Lo Low (pH 4.5-6) 2.68 5.78 -89.16 4 3 2 47 235.356 2 ↓

Analogs

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Popular Name: 5-methyl-2-[(3S)-pyrrolidin-3-yl]sulfanyl-1H-benzimidazole 5-methyl-2-[(3S)-pyrrolidin-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) 2.68 5.51 -44.4 3 3 1 45 234.348 2 ↓
Hi High (pH 8-9.5) 2.68 4.03 -6.47 2 3 0 41 233.34 2 ↓
Lo Low (pH 4.5-6) 2.68 5.93 -89.26 4 3 2 47 235.356 2 ↓

Analogs

4170708
4170708
4170709
4170709
4170710
4170710

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Popular Name: 4-(1H-benzoimidazol-2-ylsulfanyl)-1-tert-butoxycarbonyl-pyrrolidine-2-carboxylic 4-(1H-benzoimidazol-2-ylsulfanyl…

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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) 1.31 -1.68 -59.48 1 7 -1 98 362.431 5 ↓

Analogs

4170709
4170709
4170710
4170710
4170707
4170707

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Popular Name: 4-(1H-benzoimidazol-2-ylsulfanyl)-1-tert-butoxycarbonyl-pyrrolidine-2-carboxylic 4-(1H-benzoimidazol-2-ylsulfanyl…

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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) 1.31 -1.72 -63.19 1 7 -1 98 362.431 5 ↓

Analogs

4170710
4170710
4170707
4170707

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(1H-benzoimidazol-2-ylsulfanyl)-1-tert-butoxycarbonyl-pyrrolidine-2-carboxylic 4-(1H-benzoimidazol-2-ylsulfanyl…

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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) 1.31 -1.68 -62.96 1 7 -1 98 362.431 5 ↓

Analogs

4170707
4170707

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(1H-benzoimidazol-2-ylsulfanyl)-1-tert-butoxycarbonyl-pyrrolidine-2-carboxylic 4-(1H-benzoimidazol-2-ylsulfanyl…

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) 1.31 -1.65 -59.59 1 7 -1 98 362.431 5 ↓

Parameters Provided:

ring.id = 216423
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 = 216423 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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