UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-(cyclobutylmethyl)-5-propyl-1,2,4-triazole-3-thiol 4-(cyclobutylmethyl)-5-propyl-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) 2.38 8.24 -47.25 0 3 -1 31 210.326 4 ↓
Mid Mid (pH 6-8) 1.65 8.37 -11.46 1 3 0 34 211.334 4 ↓

Analogs

44510418
44510418
44510419
44510419

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Popular Name: 2-[[4-(cyclobutylmethyl)-5-isopropyl-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-(cyclobutylmethyl)-5-isopr…

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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) 1.81 9.23 -48.29 0 5 -1 71 268.362 6 ↓

Analogs

44510416
44510416
44510417
44510417
44659480
44659480

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Popular Name: 2-[[4-(cyclobutylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-(cyclobutylmethyl)-5-propy…

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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) 1.83 9.55 -47.8 0 5 -1 71 268.362 7 ↓

Analogs

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Popular Name: 2-[[4-(cyclobutylmethyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-(cyclobutylmethyl)-5-ethyl…

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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) 1.33 8.77 -48.23 0 5 -1 71 254.335 6 ↓

Analogs

44510412
44510412
44510413
44510413
44659476
44659476

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Popular Name: 2-[[4-(cyclobutylmethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-(cyclobutylmethyl)-5-methy…

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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) 0.76 8.17 -48.57 0 5 -1 71 240.308 5 ↓

Analogs

42865684
42865684
42865686
42865686
42865689
42865689
42865691
42865691

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Popular Name: 2-[[4-(cyclobutylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-(cyclobutylmethyl)-1,2,4-t…

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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) 0.67 8.42 -48.1 0 5 -1 71 226.281 5 ↓

Parameters Provided:

ring.id = 543919
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 = 543919 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=543919&filter.purchasability=annotated

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