UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1,3-benzothiazol-2-ylsulfanylmethyl-benzyl-BLAH 1,3-benzothiazol-2-ylsulfanylmet…

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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) 5.20 13.32 -13.14 0 6 0 59 500.678 5 ↓

Analogs

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Popular Name: 1,3-benzothiazol-2-ylsulfanylmethyl-methyl-BLAH 1,3-benzothiazol-2-ylsulfanylmet…

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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) 3.80 9.82 -12.82 0 6 0 59 424.58 3 ↓

Analogs

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Popular Name: methyl-(4-pyridyl)BLAH methyl-(4-pyridyl)BLAH

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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) 1.77 7.45 -9.2 0 6 0 59 322.397 1 ↓
Lo Low (pH 4.5-6) 1.77 7.88 -42.9 1 6 1 60 323.405 1 ↓

Analogs

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Popular Name: methyl-(3-pyridyl)BLAH methyl-(3-pyridyl)BLAH

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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) 1.99 7.45 -9.94 0 6 0 59 322.397 1 ↓

Analogs

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Popular Name: (3,4-dimethoxyphenyl)-methyl-BLAH (3,4-dimethoxyphenyl)-methyl-BLAH

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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) 2.70 8.48 -11.29 0 7 0 65 381.461 3 ↓

Analogs

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Popular Name: (4-methoxyphenyl)-methyl-BLAH (4-methoxyphenyl)-methyl-BLAH

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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) 3.11 8.55 -9.52 0 6 0 56 351.435 2 ↓

Analogs

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Popular Name: 1,3-benzothiazol-2-ylsulfanylmethyl-propyl-BLAH 1,3-benzothiazol-2-ylsulfanylmet…

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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) 4.68 11.08 -12.39 0 6 0 59 452.634 5 ↓

Analogs

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Popular Name: 1-naphthyloxymethyl-propyl-BLAH 1-naphthyloxymethyl-propyl-BLAH

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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) 4.74 12.31 -11.66 0 6 0 56 429.549 5 ↓

Analogs

20395164
20395164

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Popular Name: (6E)-6-(methylBLAHylidene)cyclohexa-2,4-dien-1-one (6E)-6-(methylBLAHylidene)cycloh…

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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) 2.79 6.62 -10.93 1 6 0 67 337.408 1 ↓
Mid Mid (pH 6-8) 2.33 7.88 -32.49 1 6 0 66 337.408 0 ↓
Lo Low (pH 4.5-6) 2.33 10.75 -99.94 3 6 2 69 339.424 0 ↓

Parameters Provided:

ring.id = 1217
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 = 1217 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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