UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

20590411
20590411
20590413
20590413
20590415
20590415

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(1S)-1-cyclohexylethyl]-5-cyclopropyl-1,2,4-triazole-3-thiol 4-[(1S)-1-cyclohexylethyl]-5-cyc…

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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) 2.55 9.93 -10.13 1 3 0 34 251.399 3 ↓
Hi High (pH 8-9.5) 3.28 10.06 -47.86 0 3 -1 31 250.391 3 ↓

Analogs

20590530
20590530
20590533
20590533
20590538
20590538

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(1R)-1-cyclohexylethyl]-5-cyclopropyl-1,2,4-triazole-3-thiol 4-[(1R)-1-cyclohexylethyl]-5-cyc…

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) 2.55 9.38 -9.63 1 3 0 34 251.399 3 ↓
Hi High (pH 8-9.5) 3.28 10.06 -47.86 0 3 -1 31 250.391 3 ↓

Analogs

20590530
20590530
20590533
20590533
20590538
20590538

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(1S)-1-cyclohexylpropyl]-5-cyclopropyl-1,2,4-triazole-3-thiol 4-[(1S)-1-cyclohexylpropyl]-5-cy…

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) 3.05 10.85 -10.15 1 3 0 34 265.426 4 ↓
Mid Mid (pH 6-8) 3.78 11 -48.61 0 3 -1 31 264.418 4 ↓

Analogs

20590530
20590530
20590533
20590533
20590538
20590538

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(1R)-1-cyclohexylpropyl]-5-cyclopropyl-1,2,4-triazole-3-thiol 4-[(1R)-1-cyclohexylpropyl]-5-cy…

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) 3.05 10.85 -10.08 1 3 0 34 265.426 4 ↓
Mid Mid (pH 6-8) 3.78 10.99 -48.41 0 3 -1 31 264.418 4 ↓

Parameters Provided:

ring.id = 221663
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 = 221663 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=221663&filter.purchasability=annotated

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