UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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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) 3.96 9.32 -4.76 1 1 0 12 287.403 4
Lo Low (pH 4.5-6) 3.96 10.55 -50.14 2 1 1 17 288.411 4

Analogs

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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) 3.96 9.71 -4.68 1 1 0 12 287.403 4
Lo Low (pH 4.5-6) 3.96 10.55 -50.17 2 1 1 17 288.411 4

Analogs

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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) 3.85 8.56 -5.3 1 2 0 21 299.439 5
Mid Mid (pH 6-8) 3.85 9.77 -47.74 2 2 1 26 300.447 5

Analogs

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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) 3.85 8.94 -5.17 1 2 0 21 299.439 5
Mid Mid (pH 6-8) 3.85 9.77 -47.73 2 2 1 26 300.447 5

Analogs

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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) 3.91 9.29 -4.4 1 1 0 12 287.403 4
Lo Low (pH 4.5-6) 3.91 10.51 -42.74 2 1 1 17 288.411 4

Analogs

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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) 3.91 9.67 -4.28 1 1 0 12 287.403 4
Lo Low (pH 4.5-6) 3.91 10.51 -43.21 2 1 1 17 288.411 4

Analogs

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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) 5.08 10.17 -3.59 1 1 0 12 338.303 4
Lo Low (pH 4.5-6) 5.08 11.4 -45.81 2 1 1 17 339.311 4

Analogs

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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) 5.08 10.56 -3.62 1 1 0 12 338.303 4
Lo Low (pH 4.5-6) 5.08 11.4 -46.32 2 1 1 17 339.311 4

Analogs

37777181
37777181
37777182
37777182
37777183
37777183
37777184
37777184

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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) 3.79 9.26 -3.77 1 1 0 12 269.413 4
Lo Low (pH 4.5-6) 3.79 10.47 -44.65 2 1 1 17 270.421 4

Analogs

37777181
37777181
37777182
37777182
37777183
37777183
37777184
37777184

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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) 3.79 9.64 -3.54 1 1 0 12 269.413 4
Lo Low (pH 4.5-6) 3.79 10.47 -44.64 2 1 1 17 270.421 4

Analogs

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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) 4.47 9.78 -4.11 1 1 0 12 303.858 4
Lo Low (pH 4.5-6) 4.47 11 -48.88 2 1 1 17 304.866 4

Analogs

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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) 4.47 10.16 -3.98 1 1 0 12 303.858 4
Lo Low (pH 4.5-6) 4.47 11 -48.89 2 1 1 17 304.866 4

Analogs

37777181
37777181
37777182
37777182
37777183
37777183
37777184
37777184
44675706
44675706

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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) 4.59 9.93 -3.46 1 1 0 12 283.44 4
Lo Low (pH 4.5-6) 4.59 10.98 -43.53 2 1 1 17 284.448 4

Analogs

37777181
37777181
37777182
37777182
37777183
37777183
37777184
37777184

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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) 4.59 9.77 -3.62 1 1 0 12 283.44 4
Lo Low (pH 4.5-6) 4.59 10.99 -43.41 2 1 1 17 284.448 4

Analogs

37777181
37777181
37777182
37777182
37777183
37777183
37777184
37777184

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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) 4.59 10.31 -3.27 1 1 0 12 283.44 4
Lo Low (pH 4.5-6) 4.59 10.99 -43.38 2 1 1 17 284.448 4

Analogs

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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) 4.59 10.17 -3.35 1 1 0 12 283.44 4
Lo Low (pH 4.5-6) 4.59 10.98 -43.55 2 1 1 17 284.448 4

Analogs

37777181
37777181
37777182
37777182
37777183
37777183
37777184
37777184

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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) 4.80 10.22 -4.33 1 1 0 12 317.885 4
Lo Low (pH 4.5-6) 4.80 10.84 -42.07 2 1 1 17 318.893 4

Analogs

37777181
37777181
37777182
37777182
37777183
37777183
37777184
37777184

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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) 4.80 10.6 -4.17 1 1 0 12 317.885 4
Lo Low (pH 4.5-6) 4.80 11.52 -41.91 2 1 1 17 318.893 4

Analogs

37777181
37777181
37777182
37777182
37777183
37777183
37777184
37777184

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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) 4.80 10.86 -3.48 1 1 0 12 317.885 4
Lo Low (pH 4.5-6) 4.80 11.53 -41.92 2 1 1 17 318.893 4

Analogs

37777181
37777181
37777182
37777182
37777183
37777183
37777184
37777184

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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) 4.80 10.79 -3.85 1 1 0 12 317.885 4
Lo Low (pH 4.5-6) 4.80 10.86 -42.03 2 1 1 17 318.893 4

Analogs

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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) 4.78 10.21 -4.58 1 1 0 12 317.885 4
Lo Low (pH 4.5-6) 4.78 10.83 -42.13 2 1 1 17 318.893 4

Analogs

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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) 4.78 10.59 -4.24 1 1 0 12 317.885 4
Lo Low (pH 4.5-6) 4.78 11.52 -39.21 2 1 1 17 318.893 4

Analogs

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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) 4.78 10.85 -3.51 1 1 0 12 317.885 4
Lo Low (pH 4.5-6) 4.78 11.52 -41.37 2 1 1 17 318.893 4

Analogs

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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) 4.78 10.78 -3.79 1 1 0 12 317.885 4
Lo Low (pH 4.5-6) 4.78 10.86 -38.77 2 1 1 17 318.893 4

Analogs

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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) 4.93 10.32 -4.27 1 1 0 12 362.336 4
Lo Low (pH 4.5-6) 4.93 10.95 -42.23 2 1 1 17 363.344 4

Analogs

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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) 4.93 10.7 -4.12 1 1 0 12 362.336 4
Lo Low (pH 4.5-6) 4.93 11.62 -42.07 2 1 1 17 363.344 4

Analogs

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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) 4.93 10.96 -3.46 1 1 0 12 362.336 4
Lo Low (pH 4.5-6) 4.93 11.63 -42.01 2 1 1 17 363.344 4

Analogs

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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) 4.93 10.9 -3.8 1 1 0 12 362.336 4
Lo Low (pH 4.5-6) 4.93 10.97 -42.12 2 1 1 17 363.344 4

Parameters Provided:

ring.id = 546452
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 = 546452 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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