UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-[ethyl-[[3-(2-thienyl)-5-thioxo-4H-1,2,4-triazol-1-yl]methyl]amino]acetonitrile 2-[ethyl-[[3-(2-thienyl)-5-thiox…

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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) 1.52 6.36 -11.46 1 5 0 61 279.394 5 ↓
Hi High (pH 8-9.5) 2.25 6.06 -46.17 0 5 -1 58 278.386 5 ↓

Analogs

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Popular Name: 2-[[4-ethyl-3-(2-thienyl)-5-thioxo-1,2,4-triazol-1-yl]methyl-propyl-amino]acetonitrile 2-[[4-ethyl-3-(2-thienyl)-5-thio…

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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) 2.47 10.02 -13.84 0 5 0 50 321.475 7 ↓

Analogs

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Popular Name: 3-[1-[[methyl(propyl)amino]methyl]-3-(2-thienyl)-5-thioxo-1,2,4-triazol-4-yl]propanamide 3-[1-[[methyl(propyl)amino]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) 1.31 8.39 -41.73 3 6 1 70 340.498 8 ↓
Hi High (pH 8-9.5) 1.31 5.92 -13.15 2 6 0 69 339.49 8 ↓

Analogs

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Popular Name: 4-ethyl-2-[[methyl(propyl)amino]methyl]-5-(2-thienyl)-1,2,4-triazole-3-thione 4-ethyl-2-[[methyl(propyl)amino]…

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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 11.59 -35.38 1 4 1 27 297.473 6 ↓
Hi High (pH 8-9.5) 2.68 9.11 -10.06 0 4 0 26 296.465 6 ↓

Analogs

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Popular Name: N,N-dimethyl-2-[propyl-[[3-(2-thienyl)-5-thioxo-4H-1,2,4-triazol-1-yl]methyl]amino]acetamide N,N-dimethyl-2-[propyl-[[3-(2-th…

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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) 1.15 9.26 -34.13 2 6 1 58 340.498 7 ↓
Hi High (pH 8-9.5) 1.15 7.1 -12.61 1 6 0 57 339.49 7 ↓
Hi High (pH 8-9.5) 1.88 8.96 -39.03 1 6 0 55 339.49 7 ↓

Analogs

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Popular Name: 2-[[ethyl(isobutyl)amino]methyl]-5-(2-thienyl)-4H-1,2,4-triazole-3-thione 2-[[ethyl(isobutyl)amino]methyl]…

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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) 2.86 10.32 -34.1 2 4 1 38 297.473 6 ↓
Hi High (pH 8-9.5) 3.59 10.05 -32.09 1 4 0 35 296.465 6 ↓

Analogs

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Popular Name: 2-[[2-methoxyethyl(methyl)amino]methyl]-5-(2-thienyl)-4H-1,2,4-triazole-3-thione 2-[[2-methoxyethyl(methyl)amino]…

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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) 1.35 7.44 -35.03 2 5 1 47 285.418 6 ↓
Hi High (pH 8-9.5) 2.07 6.63 -33 1 5 0 44 284.41 6 ↓
Hi High (pH 8-9.5) 1.35 5.1 -10.75 1 5 0 46 284.41 6 ↓

Analogs

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Popular Name: 2-[[isopentyl(methyl)amino]methyl]-5-(2-thienyl)-4H-1,2,4-triazole-3-thione 2-[[isopentyl(methyl)amino]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) 3.02 10.3 -37.42 2 4 1 38 297.473 6 ↓
Hi High (pH 8-9.5) 3.74 9.52 -33.43 1 4 0 35 296.465 6 ↓

Analogs

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Popular Name: 2-[[3-methoxypropyl(methyl)amino]methyl]-5-(2-thienyl)-4H-1,2,4-triazole-3-thione 2-[[3-methoxypropyl(methyl)amino…

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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) 1.62 8.08 -39.4 2 5 1 47 299.445 7 ↓
Hi High (pH 8-9.5) 2.35 7.3 -35.59 1 5 0 44 298.437 7 ↓
Hi High (pH 8-9.5) 1.62 5.74 -10.78 1 5 0 46 298.437 7 ↓

Analogs

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Popular Name: 2-[[[(1S)-1,2-dimethylpropyl]-ethyl-amino]methyl]-5-(2-thienyl)-4H-1,2,4-triazole-3-thione 2-[[[(1S)-1,2-dimethylpropyl]-et…

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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) 3.19 10.04 -31.83 2 4 1 38 311.5 6 ↓
Hi High (pH 8-9.5) 3.92 9.36 -29.25 1 4 0 35 310.492 6 ↓

Analogs

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Popular Name: 2-[[[(1R)-1,2-dimethylpropyl]-ethyl-amino]methyl]-5-(2-thienyl)-4H-1,2,4-triazole-3-thione 2-[[[(1R)-1,2-dimethylpropyl]-et…

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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) 3.19 10.7 -32.41 2 4 1 38 311.5 6 ↓
Hi High (pH 8-9.5) 3.92 10.28 -31.03 1 4 0 35 310.492 6 ↓

Analogs

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Popular Name: 2-[[isobutyl(methyl)amino]methyl]-5-(2-thienyl)-4H-1,2,4-triazole-3-thione 2-[[isobutyl(methyl)amino]methyl…

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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) 2.49 9.72 -35.75 2 4 1 38 283.446 5 ↓
Hi High (pH 8-9.5) 3.21 8.93 -32.24 1 4 0 35 282.438 5 ↓

Analogs

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Popular Name: 4-[(1S)-3-(dimethylamino)-1-methyl-propyl]-5-(2-thienyl)-1,2,4-triazole-3-thiol 4-[(1S)-3-(dimethylamino)-1-meth…

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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) 2.01 9.09 -38.28 2 4 1 38 283.446 5 ↓
Mid Mid (pH 6-8) 2.74 9 -54.99 1 4 0 35 282.438 5 ↓

Analogs

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Popular Name: 4-[(1R)-3-(dimethylamino)-1-methyl-propyl]-5-(2-thienyl)-1,2,4-triazole-3-thiol 4-[(1R)-3-(dimethylamino)-1-meth…

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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) 2.01 9.09 -38.19 2 4 1 38 283.446 5 ↓
Mid Mid (pH 6-8) 2.74 9.01 -55.39 1 4 0 35 282.438 5 ↓

Parameters Provided:

ring.id = 178806
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 = 178806 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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