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) 2.15 3.74 -4.87 1 3 0 33 261.365 4
Mid Mid (pH 6-8) 2.15 5.97 -37.19 2 3 1 34 262.373 4

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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) 2.15 3.77 -4.68 1 3 0 33 261.365 4
Mid Mid (pH 6-8) 2.15 6.01 -36.98 2 3 1 34 262.373 4

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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) 1.81 7.07 -37.3 2 3 1 26 275.416 5
Hi High (pH 8-9.5) 1.81 5.94 -42.3 2 3 1 29 275.416 5
Mid Mid (pH 6-8) 1.81 4.82 -3.47 1 3 0 24 274.408 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) 1.81 7.05 -34.02 2 3 1 26 275.416 5
Hi High (pH 8-9.5) 1.81 5.95 -42.04 2 3 1 29 275.416 5
Mid Mid (pH 6-8) 1.81 4.82 -3.32 1 3 0 24 274.408 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) 2.18 8 -37.49 2 3 1 26 289.443 6
Mid Mid (pH 6-8) 2.18 5.75 -3.33 1 3 0 24 288.435 6
Mid Mid (pH 6-8) 2.18 6.77 -40.61 2 3 1 29 289.443 6

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) 2.18 8 -34.11 2 3 1 26 289.443 6
Mid Mid (pH 6-8) 2.18 6.79 -40.37 2 3 1 29 289.443 6
Mid Mid (pH 6-8) 2.18 5.77 -3.16 1 3 0 24 288.435 6

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) 1.26 4.51 -4.13 2 3 0 38 339.277 4
Mid Mid (pH 6-8) 1.26 4.86 -52.97 3 3 1 40 340.285 4
Lo Low (pH 4.5-6) 1.26 7.08 -130.8 4 3 2 41 341.293 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) 1.26 4.55 -3.64 2 3 0 38 339.277 4
Mid Mid (pH 6-8) 1.26 4.87 -53.15 3 3 1 40 340.285 4
Lo Low (pH 4.5-6) 1.26 7.09 -130.69 4 3 2 41 341.293 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) 2.62 6.56 -47.05 2 3 1 29 354.312 5
Hi High (pH 8-9.5) 2.62 5.45 -3.47 1 3 0 24 353.304 5
Mid Mid (pH 6-8) 2.62 8.8 -123.99 3 3 2 30 355.32 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) 2.62 6.58 -46.78 2 3 1 29 354.312 5
Hi High (pH 8-9.5) 2.62 5.45 -3.56 1 3 0 24 353.304 5
Mid Mid (pH 6-8) 2.62 8.81 -124.2 3 3 2 30 355.32 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) 1.24 4.54 -3.73 2 3 0 38 339.277 4
Mid Mid (pH 6-8) 1.24 4.85 -49.87 3 3 1 40 340.285 4
Lo Low (pH 4.5-6) 1.24 7.07 -126.74 4 3 2 41 341.293 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) 1.24 4.51 -4.16 2 3 0 38 339.277 4
Mid Mid (pH 6-8) 1.24 4.86 -50.22 3 3 1 40 340.285 4
Lo Low (pH 4.5-6) 1.24 7.08 -126.68 4 3 2 41 341.293 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) 2.59 6.55 -46.3 2 3 1 29 354.312 5
Hi High (pH 8-9.5) 2.59 5.44 -3.91 1 3 0 24 353.304 5
Mid Mid (pH 6-8) 2.59 8.79 -122.21 3 3 2 30 355.32 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) 2.59 6.57 -46.06 2 3 1 29 354.312 5
Hi High (pH 8-9.5) 2.59 5.44 -3.52 1 3 0 24 353.304 5
Mid Mid (pH 6-8) 2.59 8.8 -122.54 3 3 2 30 355.32 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) 0.90 4.6 -3.55 2 3 0 38 274.408 4
Mid Mid (pH 6-8) 0.90 4.91 -47.97 3 3 1 40 275.416 4
Lo Low (pH 4.5-6) 0.90 7.13 -123.46 4 3 2 41 276.424 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) 0.90 4.58 -3.99 2 3 0 38 274.408 4
Mid Mid (pH 6-8) 0.90 4.92 -48.22 3 3 1 40 275.416 4
Lo Low (pH 4.5-6) 0.90 7.14 -123.25 4 3 2 41 276.424 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) 2.25 7.73 -37.14 2 3 1 26 289.443 5
Hi High (pH 8-9.5) 2.25 6.63 -42.12 2 3 1 29 289.443 5
Mid Mid (pH 6-8) 2.25 5.49 -3.38 1 3 0 24 288.435 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) 2.25 7.74 -33.84 2 3 1 26 289.443 5
Hi High (pH 8-9.5) 2.25 6.62 -42.39 2 3 1 29 289.443 5
Mid Mid (pH 6-8) 2.25 5.51 -3.25 1 3 0 24 288.435 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) 0.93 5.99 -2.63 2 3 0 38 274.408 4
Mid Mid (pH 6-8) 0.93 6.84 -42.04 3 3 1 40 275.416 4
Lo Low (pH 4.5-6) 0.93 6.76 -122.46 4 3 2 41 276.424 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) 0.93 4.71 -3.06 2 3 0 38 274.408 4
Mid Mid (pH 6-8) 0.93 4.99 -47.34 3 3 1 40 275.416 4
Lo Low (pH 4.5-6) 0.93 6.96 -120.7 4 3 2 41 276.424 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) 3.18 7.45 -33.33 2 3 1 26 289.443 5
Hi High (pH 8-9.5) 3.18 6.42 -40.72 2 3 1 29 289.443 5
Mid Mid (pH 6-8) 3.18 5.8 -2.96 1 3 0 24 288.435 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) 3.18 7.78 -33.11 2 3 1 26 289.443 5
Hi High (pH 8-9.5) 3.18 6.71 -41.43 2 3 1 29 289.443 5
Mid Mid (pH 6-8) 3.18 5.87 -2.91 1 3 0 24 288.435 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) 1.34 5.23 -2.83 2 3 0 38 288.435 4
Mid Mid (pH 6-8) 1.34 5.48 -47.62 3 3 1 40 289.443 4
Lo Low (pH 4.5-6) 1.34 7.22 -119.56 4 3 2 41 290.451 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) 1.34 5.36 -2.52 2 3 0 38 288.435 4
Mid Mid (pH 6-8) 1.34 5.63 -47.4 3 3 1 40 289.443 4
Lo Low (pH 4.5-6) 1.34 7.09 -121.31 4 3 2 41 290.451 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) 3.04 5.21 -4.03 1 3 0 33 289.419 4
Mid Mid (pH 6-8) 3.04 6.93 -34.89 2 3 1 34 290.427 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) 3.04 5.34 -3.7 1 3 0 33 289.419 4
Mid Mid (pH 6-8) 3.04 6.78 -35.48 2 3 1 34 290.427 4

Parameters Provided:

ring.id = 117884
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 = 117884 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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