UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

12003546
12003546

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Popular Name: N-(2-allyl-2-hydroxy-pent-4-enyl)-1-[[(2S)-tetrahydrofuran-2-yl]methyl]triazole-4-carboxamide N-(2-allyl-2-hydroxy-pent-4-enyl…

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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) 0.92 -2.33 -12.13 2 7 0 89 320.393 9 ↓

Analogs

12003540
12003540

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Popular Name: N-(2-allyl-2-hydroxy-pent-4-enyl)-1-[[(2R)-tetrahydrofuran-2-yl]methyl]triazole-4-carboxamide N-(2-allyl-2-hydroxy-pent-4-enyl…

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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) 0.92 -2.42 -11.22 2 7 0 89 320.393 9 ↓

Analogs

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Popular Name: 2,2,2-trifluoro-1-[1-[[(2S)-tetrahydrofuran-2-yl]methyl]triazol-4-yl]ethanone 2,2,2-trifluoro-1-[1-[[(2S)-tetr…

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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) 0.91 3.25 -11.55 0 5 0 57 249.192 4 ↓

Analogs

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Popular Name: 2,2,2-trifluoro-1-[1-[[(2R)-tetrahydrofuran-2-yl]methyl]triazol-4-yl]ethanone 2,2,2-trifluoro-1-[1-[[(2R)-tetr…

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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) 0.91 3.1 -9.94 0 5 0 57 249.192 4 ↓

Analogs

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Popular Name: 2-[1-[[(2S)-tetrahydrofuran-2-yl]methyl]triazol-4-yl]propan-2-amine 2-[1-[[(2S)-tetrahydrofuran-2-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) 0.66 1.49 -54.46 3 5 1 68 211.289 3 ↓
Hi High (pH 8-9.5) 0.66 1.23 -11.57 2 5 0 66 210.281 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[1-[[(2R)-tetrahydrofuran-2-yl]methyl]triazol-4-yl]propan-2-amine 2-[1-[[(2R)-tetrahydrofuran-2-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) 0.66 1.35 -51.01 3 5 1 68 211.289 3 ↓
Hi High (pH 8-9.5) 0.66 1.09 -10.26 2 5 0 66 210.281 3 ↓

Parameters Provided:

ring.id = 71662
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 = 71662 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=71662&filter.purchasability=annotated

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