UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

21948246
21948246

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Popular Name: 5-methyl-1-(1-naphthyl)-1,2,4-triazole-3-carboxylic 5-methyl-1-(1-naphthyl)-1,2,4-tr…

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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) 1.87 9.17 -65.66 0 5 -1 71 252.253 2 ↓

Analogs

36879551
36879551
36879775
36879775
21948246
21948246

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Popular Name: 5-ethyl-1-(1-naphthyl)-1,2,4-triazole-3-carboxylic 5-ethyl-1-(1-naphthyl)-1,2,4-tri…

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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) 2.44 9.72 -65.75 0 5 -1 71 266.28 3 ↓

Analogs

36879551
36879551
36879227
36879227

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Popular Name: 1-(1-naphthyl)-5-propyl-1,2,4-triazole-3-carboxylic 1-(1-naphthyl)-5-propyl-1,2,4-tr…

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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) 2.95 10.5 -65.57 0 5 -1 71 280.307 4 ↓

Analogs

36879551
36879551
36879228
36879228
21948246
21948246

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Popular Name: 5-isopropyl-1-(1-naphthyl)-1,2,4-triazole-3-carboxylic 5-isopropyl-1-(1-naphthyl)-1,2,4…

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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) 2.93 10.17 -66.19 0 5 -1 71 280.307 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[5-methyl-2-(1-naphthyl)-1,2,4-triazol-3-yl]ethanamine 2-[5-methyl-2-(1-naphthyl)-1,2,4…

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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) 1.28 7.17 -52.48 3 4 1 58 253.329 3 ↓
Hi High (pH 8-9.5) 1.28 6.78 -10.61 2 4 0 57 252.321 3 ↓

Parameters Provided:

ring.id = 122495
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 = 122495 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=122495&filter.purchasability=annotated

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