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 9.64 -13.88 1 4 0 47 359.351 3
Mid Mid (pH 6-8) 3.96 10.04 -40.5 2 4 1 48 360.359 3

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 9.66 -13.68 1 4 0 47 359.351 3
Mid Mid (pH 6-8) 3.96 10.06 -40.62 2 4 1 48 360.359 3

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) 3.72 9.26 -12.05 1 4 0 47 325.799 2
Mid Mid (pH 6-8) 3.72 9.66 -35.96 2 4 1 48 326.807 2

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) 3.72 9.28 -11.91 1 4 0 47 325.799 2
Mid Mid (pH 6-8) 3.72 9.67 -36.04 2 4 1 48 326.807 2

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) 3.74 7.94 -16.1 1 6 0 65 385.851 4
Mid Mid (pH 6-8) 3.74 8.33 -41.17 2 6 1 67 386.859 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) 3.74 7.96 -16.11 1 6 0 65 385.851 4
Mid Mid (pH 6-8) 3.74 8.36 -40.69 2 6 1 67 386.859 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) 3.87 10.05 -15.78 1 4 0 47 353.853 4
Mid Mid (pH 6-8) 3.87 10.45 -42.25 2 4 1 48 354.861 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) 3.87 10.06 -15.6 1 4 0 47 353.853 4
Mid Mid (pH 6-8) 3.87 10.45 -42.36 2 4 1 48 354.861 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) 3.80 8.86 -12.76 1 4 0 47 311.429 2
Mid Mid (pH 6-8) 3.80 9.26 -37.4 2 4 1 48 312.437 2

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) 3.80 8.86 -12.73 1 4 0 47 311.429 2
Mid Mid (pH 6-8) 3.80 9.26 -37.51 2 4 1 48 312.437 2

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) 4.00 10.09 -14.08 1 4 0 47 319.408 3
Mid Mid (pH 6-8) 4.00 10.49 -39.44 2 4 1 48 320.416 3

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) 4.00 10.06 -14.37 1 4 0 47 319.408 3
Mid Mid (pH 6-8) 4.00 10.46 -38.97 2 4 1 48 320.416 3

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 10.12 -14.22 1 4 0 47 319.408 2
Mid Mid (pH 6-8) 3.91 10.52 -40.42 2 4 1 48 320.416 2

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 10.15 -14.23 1 4 0 47 319.408 2
Mid Mid (pH 6-8) 3.91 10.54 -39.49 2 4 1 48 320.416 2

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) 3.50 9.69 -14.12 1 4 0 47 337.448 3
Mid Mid (pH 6-8) 3.50 10.09 -39.45 2 4 1 48 338.456 3

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) 3.50 9.68 -14.12 1 4 0 47 337.448 3
Mid Mid (pH 6-8) 3.50 10.08 -39.5 2 4 1 48 338.456 3

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) 1.91 7.68 -13.44 0 6 0 57 341.411 1
Mid Mid (pH 6-8) 1.91 8.08 -36.36 1 6 1 58 342.419 1

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) 1.91 7.68 -15.49 0 6 0 57 341.411 1
Mid Mid (pH 6-8) 1.91 8.08 -33.82 1 6 1 58 342.419 1

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) 3.63 9.35 -13.94 1 4 0 47 323.371 2
Mid Mid (pH 6-8) 3.63 9.75 -40.28 2 4 1 48 324.379 2

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) 3.63 9.36 -17.21 1 4 0 47 323.371 2
Mid Mid (pH 6-8) 3.63 9.76 -42.78 2 4 1 48 324.379 2

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) 2.27 7.7 -13.43 1 5 0 60 309.369 3
Mid Mid (pH 6-8) 2.27 8.1 -36.39 2 5 1 61 310.377 3

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) 2.27 7.69 -13.37 1 5 0 60 309.369 3
Mid Mid (pH 6-8) 2.27 8.09 -36.91 2 5 1 61 310.377 3

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) 3.75 8.5 -15.19 1 5 0 56 355.825 3
Mid Mid (pH 6-8) 3.75 8.89 -41.84 2 5 1 57 356.833 3

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) 3.75 8.51 -18.19 1 5 0 56 355.825 3
Mid Mid (pH 6-8) 3.75 8.91 -44.15 2 5 1 57 356.833 3

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) 2.05 8.28 -19.21 1 6 0 73 338.411 4
Mid Mid (pH 6-8) 2.05 8.68 -46.88 2 6 1 74 339.419 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) 2.05 8.3 -19.09 1 6 0 73 338.411 4
Mid Mid (pH 6-8) 2.05 8.7 -47.01 2 6 1 74 339.419 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) 2.45 7.64 -16.66 1 5 0 60 309.369 4
Mid Mid (pH 6-8) 2.45 8.04 -42.3 2 5 1 61 310.377 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) 2.45 7.65 -16.63 1 5 0 60 309.369 4
Mid Mid (pH 6-8) 2.45 8.05 -42.07 2 5 1 61 310.377 4

Parameters Provided:

ring.id = 88569
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 = 88569 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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