UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-[(1S)-2-imidazol-1-yl-1-methyl-ethyl]tetrazole-5-thiol 1-[(1S)-2-imidazol-1-yl-1-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) 0.08 4.81 -34.31 0 6 -1 61 209.258 3 ↓
Mid Mid (pH 6-8) 0.08 5.32 -47.49 1 6 0 63 210.266 3 ↓

Analogs

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Popular Name: 1-[(1R)-2-imidazol-1-yl-1-methyl-ethyl]tetrazole-5-thiol 1-[(1R)-2-imidazol-1-yl-1-methyl…

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) 0.08 5.09 -34.66 0 6 -1 61 209.258 3 ↓
Mid Mid (pH 6-8) 0.08 5.6 -44.24 1 6 0 63 210.266 3 ↓

Analogs

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Popular Name: 2-[1-[(1S)-2-imidazol-1-yl-1-methyl-ethyl]tetrazol-5-yl]sulfanylacetic 2-[1-[(1S)-2-imidazol-1-yl-1-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) -0.47 6.12 -41.28 0 8 -1 102 267.294 6 ↓
Mid Mid (pH 6-8) -0.47 6.63 -60.02 1 8 0 103 268.302 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[1-[(1R)-2-imidazol-1-yl-1-methyl-ethyl]tetrazol-5-yl]sulfanylacetic 2-[1-[(1R)-2-imidazol-1-yl-1-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) -0.47 6.4 -41.79 0 8 -1 102 267.294 6 ↓
Mid Mid (pH 6-8) -0.47 6.92 -57.94 1 8 0 103 268.302 6 ↓

Parameters Provided:

ring.id = 544845
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 = 544845 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=544845&filter.purchasability=annotated

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