UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36821303
36821303
813792
813792

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Popular Name: 2-[[4-cyclohexyl-5-[(1S)-1-phenoxyethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-thiazol-2-yl-acetamide 2-[[4-cyclohexyl-5-[(1S)-1-pheno…

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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) 4.26 11.27 -19.67 1 7 0 82 443.598 8 ↓
Hi High (pH 8-9.5) 4.45 10.19 -48.74 0 7 -1 88 442.59 8 ↓

Analogs

36821303
36821303
813792
813792

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-cyclohexyl-5-[(1R)-1-phenoxyethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-thiazol-2-yl-acetamide 2-[[4-cyclohexyl-5-[(1R)-1-pheno…

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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) 4.26 11.28 -19.65 1 7 0 82 443.598 8 ↓
Hi High (pH 8-9.5) 4.45 10.2 -48.7 0 7 -1 88 442.59 8 ↓

Analogs

813890
813890

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Popular Name: ethyl ethyl

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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) 5.16 13.16 -17.72 1 9 0 108 529.688 11 ↓
Hi High (pH 8-9.5) 5.34 12.1 -44.75 0 9 -1 115 528.68 11 ↓

Analogs

813890
813890

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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) 5.16 13.16 -17.76 1 9 0 108 529.688 11 ↓
Hi High (pH 8-9.5) 5.34 12.1 -44.73 0 9 -1 115 528.68 11 ↓

Parameters Provided:

ring.id = 13726
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 = 13726 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=13726&filter.purchasability=annotated

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