UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

37786282
37786282
37786283
37786283

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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 5.47 -37.51 2 3 1 29 220.34 3
Mid Mid (pH 6-8) 1.24 4.02 -40.81 2 3 1 33 220.34 3
Lo Low (pH 4.5-6) 1.24 6.44 -106.44 3 3 2 34 221.348 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) 1.24 5.24 -35.75 2 3 1 29 220.34 3
Mid Mid (pH 6-8) 1.24 4.01 -40.82 2 3 1 33 220.34 3
Lo Low (pH 4.5-6) 1.24 6.43 -106.46 3 3 2 34 221.348 3

Analogs

37786282
37786282
37786283
37786283

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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) 1.62 6.05 -35.97 2 3 1 29 234.367 4
Mid Mid (pH 6-8) 1.62 4.66 -40.7 2 3 1 33 234.367 4

Analogs

37786282
37786282
37786283
37786283

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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) 1.62 6.02 -35.38 2 3 1 29 234.367 4
Mid Mid (pH 6-8) 1.62 4.83 -40.72 2 3 1 33 234.367 4

Analogs

43893547
43893547
43893549
43893549
43893663
43893663
43893665
43893665
43893761
43893761

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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) 1.60 6.22 -35.53 1 3 1 21 248.394 4
Lo Low (pH 4.5-6) 1.60 8.69 -104.45 2 3 2 22 249.402 4

Analogs

37786336
37786336

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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) 0.68 4.51 -37.41 2 3 1 29 206.313 3
Lo Low (pH 4.5-6) 0.68 4.98 -76.6 3 3 2 31 207.321 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) 2.36 6.48 -32.37 1 3 1 21 262.421 5
Lo Low (pH 4.5-6) 2.36 6.99 -85.61 2 3 2 22 263.429 5
Lo Low (pH 4.5-6) 2.36 8.84 -100.91 2 3 2 22 263.429 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) 2.36 6.98 -36.53 1 3 1 21 262.421 5
Lo Low (pH 4.5-6) 2.36 7.57 -85.08 2 3 2 22 263.429 5
Lo Low (pH 4.5-6) 2.36 8.86 -101.05 2 3 2 22 263.429 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) 2.49 8.89 -36.44 2 3 1 29 290.475 7
Mid Mid (pH 6-8) 2.49 9.73 -108.1 3 3 2 34 291.483 7
Mid Mid (pH 6-8) 2.49 7.26 -40.54 2 3 1 33 290.475 7

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) 2.49 8.63 -36.69 2 3 1 29 290.475 7
Mid Mid (pH 6-8) 2.49 7.14 -39.34 2 3 1 33 290.475 7
Mid Mid (pH 6-8) 2.49 9.55 -112.28 3 3 2 34 291.483 7

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) 0.15 4.37 -44.21 2 5 1 53 291.419 5
Hi High (pH 8-9.5) 0.15 3.36 -10.86 1 5 0 48 290.411 5
Mid Mid (pH 6-8) 0.15 5.54 -40.89 2 5 1 50 291.419 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) 0.15 4.37 -44.24 2 5 1 53 291.419 5
Hi High (pH 8-9.5) 0.15 3.57 -11.4 1 5 0 48 290.411 5
Mid Mid (pH 6-8) 0.15 5.76 -42.21 2 5 1 50 291.419 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) 1.40 5.17 -41.72 2 3 1 33 244.362 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) 1.40 5.17 -41.75 2 3 1 33 244.362 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) 2.92 7.83 -34.91 2 3 1 29 274.432 5
Mid Mid (pH 6-8) 2.92 6.66 -39.92 2 3 1 33 274.432 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) 2.92 8.1 -36.21 2 3 1 29 274.432 5
Mid Mid (pH 6-8) 2.92 6.6 -40.08 2 3 1 33 274.432 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) 0.52 2.65 -50.11 4 5 1 76 249.338 3
Hi High (pH 8-9.5) 0.52 1.62 -10.48 3 5 0 71 248.33 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) 0.52 2.66 -50.67 4 5 1 76 249.338 3
Hi High (pH 8-9.5) 0.52 1.89 -10.29 3 5 0 71 248.33 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) 2.16 5.19 -42.59 2 3 1 33 288.337 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) 2.16 5.17 -42.65 2 3 1 33 288.337 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) -0.41 3.83 -48.27 2 5 1 53 277.392 5
Hi High (pH 8-9.5) -0.41 2.63 -11.39 1 5 0 48 276.384 5
Mid Mid (pH 6-8) -0.41 4.81 -43.47 2 5 1 50 277.392 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) 0.84 4.64 -45.23 2 3 1 33 230.335 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) 2.36 7.17 -37.19 2 3 1 29 260.405 5
Mid Mid (pH 6-8) 2.36 6.1 -43.25 2 3 1 33 260.405 5
Lo Low (pH 4.5-6) 2.36 7.64 -77.7 3 3 2 31 261.413 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) -0.04 2.13 -54.95 4 5 1 76 235.311 3
Hi High (pH 8-9.5) -0.04 0.93 -11.02 3 5 0 71 234.303 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) 1.61 4.66 -46.4 2 3 1 33 274.31 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) 1.53 3.94 -56.62 2 6 1 68 294.375 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) 1.24 3.11 -48.11 2 4 1 42 260.361 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) 2.75 5.65 -38.48 2 4 1 39 290.431 6
Mid Mid (pH 6-8) 2.75 4.58 -46.15 2 4 1 42 290.431 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) 0.35 0.6 -58.01 4 6 1 85 265.337 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) 2.00 3.14 -49.45 2 4 1 42 304.336 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) 3.12 9.47 -72.53 3 3 2 31 291.483 4
Mid Mid (pH 6-8) 3.12 9.08 -35.71 2 3 1 29 290.475 4
Mid Mid (pH 6-8) 3.12 7.09 -93.26 3 3 2 34 291.483 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) 3.12 9.23 -72.5 3 3 2 31 291.483 4
Mid Mid (pH 6-8) 3.12 8.83 -35.63 2 3 1 29 290.475 4
Mid Mid (pH 6-8) 3.12 7.21 -92.13 3 3 2 34 291.483 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) 3.32 9.65 -74.24 3 3 2 31 291.483 5
Mid Mid (pH 6-8) 3.32 9.25 -37.91 2 3 1 29 290.475 5
Mid Mid (pH 6-8) 3.32 7.46 -91.55 3 3 2 34 291.483 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) 3.32 9.53 -74.88 3 3 2 31 291.483 5
Mid Mid (pH 6-8) 3.32 9.19 -37.92 2 3 1 29 290.475 5
Mid Mid (pH 6-8) 3.32 6.66 -94.15 3 3 2 34 291.483 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) 1.80 6.83 -47.45 2 4 1 50 290.431 3
Hi High (pH 8-9.5) 1.80 6.66 -10.23 1 4 0 45 289.423 3
Mid Mid (pH 6-8) 1.80 7.31 -106.74 3 4 2 51 291.439 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) 1.80 6.97 -51.5 2 4 1 50 290.431 3
Hi High (pH 8-9.5) 1.80 6.54 -10.97 1 4 0 45 289.423 3
Mid Mid (pH 6-8) 1.80 7.4 -106.24 3 4 2 51 291.439 3

Parameters Provided:

ring.id = 25026
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 = 25026 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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