UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 5-(4-Bromo-phenyl)-4-cyclohexyl-4H-[1,2,4]triazole-3-thiol 5-(4-Bromo-phenyl)-4-cyclohexyl-…

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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) 4.28 10.2 -9.46 1 3 0 34 338.274 2 ↓
Mid Mid (pH 6-8) 5.00 10.04 -43.69 0 3 -1 31 337.266 2 ↓

Analogs

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Popular Name: 4-Cyclohexyl-5-(2-methoxy-phenyl)-4H-[1,2,4]triazole-3-thiol 4-Cyclohexyl-5-(2-methoxy-phenyl…

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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) 3.48 8.99 -12.3 1 4 0 43 289.404 3 ↓
Mid Mid (pH 6-8) 4.20 8.83 -52.98 0 4 -1 40 288.396 3 ↓

Analogs

2791918
2791918
2791919
2791919
2792275
2792275
2792696
2792696
2793083
2793083

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Popular Name: 4-cyclohexyl-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1H-1,2,4-triazole-5-thione 4-cyclohexyl-3-[3-(1,1,2,2-tetra…

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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) 4.70 10.29 -10.45 1 4 0 43 375.391 5 ↓
Mid Mid (pH 6-8) 5.43 10.45 -45.59 0 4 -1 40 374.383 5 ↓

Analogs

20590706
20590706

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Popular Name: 4-[(1S,2R,4R)-2,4-dimethylcyclohexyl]-5-phenyl-1,2,4-triazole-3-thiol 4-[(1S,2R,4R)-2,4-dimethylcycloh…

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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) 3.71 9.4 -6.11 1 3 0 34 287.432 2 ↓
Mid Mid (pH 6-8) 4.44 9.48 -40.58 0 3 -1 31 286.424 2 ↓

Analogs

20590520
20590520
20590523
20590523
20590525
20590525

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Popular Name: 4-[(1S,2R,4S)-2,4-dimethylcyclohexyl]-5-phenyl-1,2,4-triazole-3-thiol 4-[(1S,2R,4S)-2,4-dimethylcycloh…

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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) 3.71 10.33 -8.69 1 3 0 34 287.432 2 ↓
Mid Mid (pH 6-8) 4.44 10.51 -48.77 0 3 -1 31 286.424 2 ↓

Analogs

20590520
20590520
20590523
20590523
20590525
20590525

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(1R,2R,4R)-2,4-dimethylcyclohexyl]-5-phenyl-1,2,4-triazole-3-thiol 4-[(1R,2R,4R)-2,4-dimethylcycloh…

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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) 3.71 11.02 -8.96 1 3 0 34 287.432 2 ↓
Mid Mid (pH 6-8) 4.44 11.19 -48.78 0 3 -1 31 286.424 2 ↓

Analogs

20590706
20590706

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(1R,2R,4S)-2,4-dimethylcyclohexyl]-5-phenyl-1,2,4-triazole-3-thiol 4-[(1R,2R,4S)-2,4-dimethylcycloh…

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) 3.71 10.7 -8.55 1 3 0 34 287.432 2 ↓
Mid Mid (pH 6-8) 4.44 10.9 -47.45 0 3 -1 31 286.424 2 ↓

Parameters Provided:

ring.id = 40640
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 = 40640 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=40640&filter.purchasability=annotated

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