UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-[(1R)-1-(2,4-dimethylthiazol-5-yl)ethyl]tetrazole-5-thiol 1-[(1R)-1-(2,4-dimethylthiazol-5…

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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) 1.10 4.18 -36.83 0 5 -1 57 240.337 2 ↓

Analogs

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Popular Name: 1-[(1S)-1-(2,4-dimethylthiazol-5-yl)ethyl]tetrazole-5-thiol 1-[(1S)-1-(2,4-dimethylthiazol-5…

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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) 1.10 4.18 -36.73 0 5 -1 57 240.337 2 ↓

Analogs

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Popular Name: 1-[(2-methylthiazol-5-yl)methyl]tetrazole-5-thiol 1-[(2-methylthiazol-5-yl)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) 0.51 3.01 -36.67 0 5 -1 57 212.283 2 ↓

Analogs

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Popular Name: 2-[1-[(1R)-1-(2,4-dimethylthiazol-5-yl)ethyl]tetrazol-5-yl]sulfanylacetic 2-[1-[(1R)-1-(2,4-dimethylthiazo…

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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) 0.55 5.5 -42.11 0 7 -1 97 298.373 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[1-[(1S)-1-(2,4-dimethylthiazol-5-yl)ethyl]tetrazol-5-yl]sulfanylacetic 2-[1-[(1S)-1-(2,4-dimethylthiazo…

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) 0.55 5.5 -42.15 0 7 -1 97 298.373 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[1-[(2-methylthiazol-5-yl)methyl]tetrazol-5-yl]sulfanylacetic 2-[1-[(2-methylthiazol-5-yl)meth…

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) -0.04 4.32 -43.26 0 7 -1 97 270.319 5 ↓

Parameters Provided:

ring.id = 580930
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 = 580930 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=580930&filter.purchasability=annotated

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