UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

11841766
11841766

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Popular Name: N-[(1S)-1-[5-[(2-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenyl-ethyl]-2,6-dimet N-[(1S)-1-[5-[(2-fluorophenyl)me…

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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) 4.79 1.25 -16.28 1 7 0 78 506.603 10 ↓

Analogs

11841763
11841763

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Popular Name: N-[(1R)-1-[5-[(2-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenyl-ethyl]-2,6-dimet N-[(1R)-1-[5-[(2-fluorophenyl)me…

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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) 4.79 1.25 -16.32 1 7 0 78 506.603 10 ↓

Analogs

12218174
12218174
39750441
39750441
39750442
39750442

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Popular Name: 3-chloro-N-[(1R)-1-[5-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenyl-ethyl] 3-chloro-N-[(1R)-1-[5-[(4-methox…

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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) 5.37 0.19 -11.27 1 6 0 69 493.032 9 ↓

Analogs

39750441
39750441
39750442
39750442
39753696
39753696
39753697
39753697
12218173
12218173

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Popular Name: 3-chloro-N-[(1S)-1-[5-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenyl-ethyl] 3-chloro-N-[(1S)-1-[5-[(4-methox…

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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) 5.37 0.21 -11.2 1 6 0 69 493.032 9 ↓

Parameters Provided:

ring.id = 59552
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 = 59552 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=59552&filter.purchasability=annotated

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