UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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

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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) 1.45 9.32 -10 1 4 0 37 226.349 4 ↓

Analogs

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

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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) 1.45 9.37 -10.27 1 4 0 37 226.349 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 1.95 10.06 -9.69 1 4 0 37 240.376 5 ↓
Hi High (pH 8-9.5) 2.67 10.16 -45.07 0 4 -1 34 239.368 5 ↓
Hi High (pH 8-9.5) 2.68 9.17 -46.15 1 4 0 35 240.376 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 1.95 10.13 -10.07 1 4 0 37 240.376 5 ↓
Hi High (pH 8-9.5) 2.67 10.15 -45.44 0 4 -1 34 239.368 5 ↓
Hi High (pH 8-9.5) 2.68 9.34 -43.3 1 4 0 35 240.376 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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) 1.07 8.32 -9.7 1 4 0 37 212.322 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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) 1.07 8.48 -10.39 1 4 0 37 212.322 3 ↓

Analogs

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

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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 9.49 -9.03 1 4 0 37 240.376 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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) 1.81 9.54 -9.19 1 4 0 37 240.376 4 ↓

Parameters Provided:

ring.id = 114349
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 = 114349 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=114349&filter.purchasability=annotated

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