UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

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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) 2.21 6.53 -42.38 3 3 1 45 214.292 1
Hi High (pH 8-9.5) 2.21 5.45 -8.26 2 3 0 41 213.284 1
Lo Low (pH 4.5-6) 2.21 6.99 -102.02 4 3 2 47 215.3 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) 2.21 6.53 -42.34 3 3 1 45 214.292 1
Hi High (pH 8-9.5) 2.21 5.2 -7.99 2 3 0 41 213.284 1
Lo Low (pH 4.5-6) 2.21 6.99 -102 4 3 2 47 215.3 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) 1.88 6.27 -42.43 3 4 1 49 243.334 2
Hi High (pH 8-9.5) 1.88 4.95 -8.87 2 4 0 44 242.326 2
Hi High (pH 8-9.5) 1.88 4.93 -7.4 2 4 0 44 242.326 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) 2.53 6.33 -30.92 3 3 1 42 252.7 1
Mid Mid (pH 6-8) 2.53 5.87 -9.26 2 3 0 41 251.692 1
Mid Mid (pH 6-8) 2.53 6.32 -35.78 3 3 1 45 252.7 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) 2.90 7.75 -42.97 3 5 1 62 285.371 2
Mid Mid (pH 6-8) 2.90 7.28 -11.67 2 5 0 61 284.363 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) 2.90 7.74 -42.62 3 5 1 62 285.371 2
Mid Mid (pH 6-8) 2.90 7.27 -11.72 2 5 0 61 284.363 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) 1.92 3.92 -46.23 4 4 1 66 230.291 1
Hi High (pH 8-9.5) 1.92 3.12 -7.87 3 4 0 61 229.283 1
Lo Low (pH 4.5-6) 1.92 3.58 -30.35 4 4 1 62 230.291 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) 1.92 3.89 -42.1 4 4 1 66 230.291 1
Hi High (pH 8-9.5) 1.92 2.74 -8.34 3 4 0 61 229.283 1
Lo Low (pH 4.5-6) 1.92 3.21 -35.54 4 4 1 62 230.291 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) 3.28 7.67 -44.47 3 4 1 55 272.372 5
Hi High (pH 8-9.5) 3.28 6.58 -8.12 2 4 0 50 271.364 5
Lo Low (pH 4.5-6) 3.28 8.13 -105.3 4 4 2 56 273.38 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) 3.28 7.67 -44.5 3 4 1 55 272.372 5
Hi High (pH 8-9.5) 3.28 6.32 -7.58 2 4 0 50 271.364 5
Lo Low (pH 4.5-6) 3.28 8.13 -105.29 4 4 2 56 273.38 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) 3.44 8.35 -42.65 3 4 1 55 286.399 5
Hi High (pH 8-9.5) 3.44 7.55 -7.12 2 4 0 50 285.391 5
Lo Low (pH 4.5-6) 3.44 8.01 -30.15 3 4 1 51 286.399 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) 3.44 8.31 -42.32 3 4 1 55 286.399 5
Hi High (pH 8-9.5) 3.44 6.97 -6.86 2 4 0 50 285.391 5
Lo Low (pH 4.5-6) 3.44 8.81 -99.11 4 4 2 56 287.407 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 3.41 -48.2 5 6 1 98 273.316 4
Hi High (pH 8-9.5) 0.52 2.57 -16.36 4 6 0 93 272.308 4
Lo Low (pH 4.5-6) 0.52 3.98 -99.58 6 6 2 99 274.324 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) 0.52 3.36 -47.93 5 6 1 98 273.316 4
Hi High (pH 8-9.5) 0.52 2.02 -16.36 4 6 0 93 272.308 4
Lo Low (pH 4.5-6) 0.52 3.85 -99.67 6 6 2 99 274.324 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) 1.84 4.25 -45.71 4 5 1 75 288.371 4
Hi High (pH 8-9.5) 1.84 3.16 -8.59 3 5 0 70 287.363 4
Lo Low (pH 4.5-6) 1.84 3.63 -33.25 4 5 1 71 288.371 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) 1.84 4.25 -45.59 4 5 1 75 288.371 4
Hi High (pH 8-9.5) 1.84 2.9 -8.33 3 5 0 70 287.363 4
Lo Low (pH 4.5-6) 1.84 4.7 -104.3 5 5 2 76 289.379 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) 1.29 2.45 -43.62 4 5 1 75 246.29 2
Hi High (pH 8-9.5) 1.29 1.65 -9.27 3 5 0 70 245.282 2
Lo Low (pH 4.5-6) 1.29 3.06 -100.67 5 5 2 76 247.298 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) 1.29 2.41 -44.59 4 5 1 75 246.29 2
Hi High (pH 8-9.5) 1.29 1.07 -9.07 3 5 0 70 245.282 2
Lo Low (pH 4.5-6) 1.29 2.91 -100.42 5 5 2 76 247.298 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) 1.54 5.63 -39.23 3 4 1 66 225.275 1
Hi High (pH 8-9.5) 1.54 5.17 -9.32 2 4 0 65 224.267 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) 1.54 5.37 -40.08 3 4 1 66 225.275 1
Hi High (pH 8-9.5) 1.54 4.91 -9.21 2 4 0 65 224.267 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) 2.95 7.18 -38.01 3 5 1 64 302.398 5
Hi High (pH 8-9.5) 2.95 5.86 -7.98 2 5 0 59 301.39 5
Lo Low (pH 4.5-6) 2.95 7.61 -102.88 4 5 2 65 303.406 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) 2.95 7.2 -48.22 3 5 1 64 302.398 5
Hi High (pH 8-9.5) 2.95 5.85 -7.23 2 5 0 59 301.39 5
Lo Low (pH 4.5-6) 2.95 7.68 -104.45 4 5 2 65 303.406 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) 2.77 7.47 -37.71 3 5 1 63 334.465 6
Hi High (pH 8-9.5) 2.77 6.05 -10.66 2 5 0 61 333.457 6
Lo Low (pH 4.5-6) 2.77 6.52 -34.89 3 5 1 63 334.465 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) 2.77 7.47 -33.24 3 5 1 63 334.465 6
Hi High (pH 8-9.5) 2.77 6.26 -11.79 2 5 0 61 333.457 6
Lo Low (pH 4.5-6) 2.77 6.73 -31.47 3 5 1 63 334.465 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) 3.65 11.79 -38.58 2 3 1 33 316.494 5
Hi High (pH 8-9.5) 3.65 10.01 -8.67 1 3 0 32 315.486 5
Lo Low (pH 4.5-6) 3.65 10.48 -33.44 2 3 1 33 316.494 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) 3.65 11.79 -38.64 2 3 1 33 316.494 5
Hi High (pH 8-9.5) 3.65 10.01 -8.69 1 3 0 32 315.486 5
Lo Low (pH 4.5-6) 3.65 10.48 -33.43 2 3 1 33 316.494 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) 0.65 2.8 -41.12 3 5 1 76 278.357 2
Mid Mid (pH 6-8) 0.65 2.33 -16.57 2 5 0 75 277.349 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) 0.65 2.55 -45.28 3 5 1 76 278.357 2
Mid Mid (pH 6-8) 0.65 2.08 -15.2 2 5 0 75 277.349 2

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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) 2.54 5.27 -37.03 3 4 1 51 282.726 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) 2.54 5.02 -38.47 3 4 1 51 282.726 2

Parameters Provided:

ring.id = 28700
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 = 28700 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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