UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

21949977
21949977
21948705
21948705
21949579
21949579

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Popular Name: 4-methyl-5-[methyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]-1,2,4-triazole-3-thiol 4-methyl-5-[methyl-[[(2S)-tetrah…

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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) 0.24 7.13 -11.23 1 5 0 46 228.321 3 ↓

Analogs

21949977
21949977
21948705
21948705
21949579
21949579

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-5-[methyl-[[(2R)-tetrahydrofuran-2-yl]methyl]amino]-1,2,4-triazole-3-thiol 4-methyl-5-[methyl-[[(2R)-tetrah…

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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) 0.24 6.89 -13.85 1 5 0 46 228.321 3 ↓

Analogs

21949105
21949105
21950366
21950366
21949913
21949913

Draw Identity 99% 90% 80% 70%

Popular Name: 4-ethyl-5-[methyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]-1,2,4-triazole-3-thiol 4-ethyl-5-[methyl-[[(2S)-tetrahy…

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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) 0.62 7.83 -11.1 1 5 0 46 242.348 4 ↓

Analogs

21949105
21949105
21950366
21950366
21949913
21949913

Draw Identity 99% 90% 80% 70%

Popular Name: 4-ethyl-5-[methyl-[[(2R)-tetrahydrofuran-2-yl]methyl]amino]-1,2,4-triazole-3-thiol 4-ethyl-5-[methyl-[[(2R)-tetrahy…

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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) 0.62 8.14 -13.32 1 5 0 46 242.348 4 ↓

Analogs

21949259
21949259
12505186
12505186

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[methyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]-4-propyl-1,2,4-triazole-3-thiol 5-[methyl-[[(2S)-tetrahydrofuran…

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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) 1.12 8.59 -10.78 1 5 0 46 256.375 5 ↓
Hi High (pH 8-9.5) 1.85 8.62 -41.13 1 5 0 44 256.375 5 ↓
Hi High (pH 8-9.5) 1.85 8.7 -46.93 0 5 -1 43 255.367 5 ↓

Analogs

21949259
21949259
12505186
12505186

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[methyl-[[(2R)-tetrahydrofuran-2-yl]methyl]amino]-4-propyl-1,2,4-triazole-3-thiol 5-[methyl-[[(2R)-tetrahydrofuran…

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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) 1.12 8.89 -13.09 1 5 0 46 256.375 5 ↓
Hi High (pH 8-9.5) 1.85 8.62 -41.02 1 5 0 44 256.375 5 ↓
Hi High (pH 8-9.5) 1.85 8.56 -51.43 0 5 -1 43 255.367 5 ↓

Analogs

35222074
35222074
21949979
21949979
21949430
21949430

Draw Identity 99% 90% 80% 70%

Popular Name: 4-isopropyl-5-[methyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]-1,2,4-triazole-3-thiol 4-isopropyl-5-[methyl-[[(2S)-tet…

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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) 0.98 8.02 -10.03 1 5 0 46 256.375 4 ↓

Analogs

35222074
35222074
21949979
21949979
21949430
21949430

Draw Identity 99% 90% 80% 70%

Popular Name: 4-isopropyl-5-[methyl-[[(2R)-tetrahydrofuran-2-yl]methyl]amino]-1,2,4-triazole-3-thiol 4-isopropyl-5-[methyl-[[(2R)-tet…

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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) 0.98 8.33 -12.17 1 5 0 46 256.375 4 ↓

Analogs

21949579
21949579
21949721
21949721
21949614
21949614

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[ethyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]-4-methyl-1,2,4-triazole-3-thiol 5-[ethyl-[[(2S)-tetrahydrofuran-…

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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) 0.62 7.68 -12.89 1 5 0 46 242.348 4 ↓

Analogs

21949579
21949579
21949721
21949721
21949614
21949614

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[ethyl-[[(2R)-tetrahydrofuran-2-yl]methyl]amino]-4-methyl-1,2,4-triazole-3-thiol 5-[ethyl-[[(2R)-tetrahydrofuran-…

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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) 0.62 7.89 -11.8 1 5 0 46 242.348 4 ↓

Analogs

21950366
21950366
21949105
21949105
21949913
21949913

Draw Identity 99% 90% 80% 70%

Popular Name: 4-ethyl-5-[ethyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]-1,2,4-triazole-3-thiol 4-ethyl-5-[ethyl-[[(2S)-tetrahyd…

Find On: PubMed — Wikipedia — Google

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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) 1.00 8.72 -9.96 1 5 0 46 256.375 5 ↓

Analogs

21950366
21950366
21949105
21949105
21949913
21949913

Draw Identity 99% 90% 80% 70%

Popular Name: 4-ethyl-5-[ethyl-[[(2R)-tetrahydrofuran-2-yl]methyl]amino]-1,2,4-triazole-3-thiol 4-ethyl-5-[ethyl-[[(2R)-tetrahyd…

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) 1.00 8.42 -13.06 1 5 0 46 256.375 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[ethyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]-4-isopropyl-1,2,4-triazole-3-thiol 5-[ethyl-[[(2S)-tetrahydrofuran-…

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) 1.36 8.96 -10.88 1 5 0 46 270.402 5 ↓

Analogs

35222074
35222074
21949979
21949979
21949430
21949430

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[ethyl-[[(2R)-tetrahydrofuran-2-yl]methyl]amino]-4-isopropyl-1,2,4-triazole-3-thiol 5-[ethyl-[[(2R)-tetrahydrofuran-…

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) 1.36 9.22 -9.21 1 5 0 46 270.402 5 ↓

Parameters Provided:

ring.id = 620074
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 = 620074 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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