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) 2.41 8.16 -40.02 2 2 1 25 254.353 4
Hi High (pH 8-9.5) 2.41 5.58 -4.97 1 2 0 23 253.345 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) 2.41 8.11 -40.09 2 2 1 25 254.353 4
Hi High (pH 8-9.5) 2.41 5.54 -4.76 1 2 0 23 253.345 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) 2.06 7.71 -40.28 2 2 1 20 267.396 5
Hi High (pH 8-9.5) 2.06 9.16 -40.34 2 2 1 16 267.396 5
Lo Low (pH 4.5-6) 2.06 10.25 -117.12 3 2 2 21 268.404 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) 2.06 7.79 -42.01 2 2 1 20 267.396 5
Hi High (pH 8-9.5) 2.06 9.24 -36.8 2 2 1 16 267.396 5
Lo Low (pH 4.5-6) 2.06 10.37 -121.65 3 2 2 21 268.404 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) 2.44 8.54 -38.46 2 2 1 20 281.423 6
Lo Low (pH 4.5-6) 2.44 10.09 -40.57 2 2 1 16 281.423 6
Lo Low (pH 4.5-6) 2.44 11.1 -116.26 3 2 2 21 282.431 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) 2.44 8.63 -40.33 2 2 1 20 281.423 6
Lo Low (pH 4.5-6) 2.44 10.18 -37.01 2 2 1 16 281.423 6
Lo Low (pH 4.5-6) 2.44 11.2 -120.96 3 2 2 21 282.431 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) 1.52 8.92 -43.47 3 2 1 30 332.265 4
Hi High (pH 8-9.5) 1.52 6.35 -4.58 2 2 0 29 331.257 4
Hi High (pH 8-9.5) 1.52 6.69 -53.72 3 2 1 31 332.265 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) 1.52 8.95 -39.71 3 2 1 30 332.265 4
Hi High (pH 8-9.5) 1.52 6.39 -3.99 2 2 0 29 331.257 4
Hi High (pH 8-9.5) 1.52 6.69 -52.76 3 2 1 31 332.265 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) 2.87 9.79 -42.88 2 2 1 16 346.292 5
Hi High (pH 8-9.5) 2.87 8.33 -44.7 2 2 1 20 346.292 5
Lo Low (pH 4.5-6) 2.87 10.88 -124.22 3 2 2 21 347.3 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) 2.87 9.86 -39.76 2 2 1 16 346.292 5
Hi High (pH 8-9.5) 2.87 8.42 -46.67 2 2 1 20 346.292 5
Lo Low (pH 4.5-6) 2.87 10.99 -128.95 3 2 2 21 347.3 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) 1.50 8.94 -38.91 3 2 1 30 332.265 4
Hi High (pH 8-9.5) 1.50 6.34 -4.75 2 2 0 29 331.257 4
Hi High (pH 8-9.5) 1.50 6.68 -53.09 3 2 1 31 332.265 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) 1.50 8.91 -42.51 3 2 1 30 332.265 4
Hi High (pH 8-9.5) 1.50 6.38 -3.97 2 2 0 29 331.257 4
Hi High (pH 8-9.5) 1.50 6.68 -52.03 3 2 1 31 332.265 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) 2.85 9.86 -42.56 2 2 1 16 346.292 5
Hi High (pH 8-9.5) 2.85 8.39 -46.82 2 2 1 20 346.292 5
Hi High (pH 8-9.5) 2.85 7.29 -4.33 1 2 0 15 345.284 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) 2.85 9.85 -38.48 2 2 1 16 346.292 5
Hi High (pH 8-9.5) 2.85 7.28 -3.92 1 2 0 15 345.284 5
Hi High (pH 8-9.5) 2.85 8.41 -45.86 2 2 1 20 346.292 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) 1.16 6.75 -47.89 3 2 1 31 267.396 4
Hi High (pH 8-9.5) 1.16 8.98 -40.46 3 2 1 30 267.396 4
Lo Low (pH 4.5-6) 1.16 9.32 -128.02 4 2 2 32 268.404 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) 1.16 6.76 -48.71 3 2 1 31 267.396 4
Hi High (pH 8-9.5) 1.16 9.02 -36.75 3 2 1 30 267.396 4
Lo Low (pH 4.5-6) 1.16 9.32 -128.56 4 2 2 32 268.404 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) 2.51 8.47 -42.06 2 2 1 20 281.423 5
Lo Low (pH 4.5-6) 2.51 11.04 -121.82 3 2 2 21 282.431 5
Lo Low (pH 4.5-6) 2.51 9.91 -40.63 2 2 1 16 281.423 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) 2.51 8.38 -40.3 2 2 1 20 281.423 5
Lo Low (pH 4.5-6) 2.51 10.95 -117.39 3 2 2 21 282.431 5
Lo Low (pH 4.5-6) 2.51 9.84 -36.9 2 2 1 16 281.423 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) 1.19 6.83 -48.9 3 2 1 31 267.396 4
Hi High (pH 8-9.5) 1.19 8.85 -35.93 3 2 1 30 267.396 4
Lo Low (pH 4.5-6) 1.19 9.13 -128.34 4 2 2 32 268.404 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) 1.19 6.95 -44.01 3 2 1 31 267.396 4
Hi High (pH 8-9.5) 1.19 8.9 -36.36 3 2 1 30 267.396 4
Lo Low (pH 4.5-6) 1.19 9.16 -130.21 4 2 2 32 268.404 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) 1.19 6.9 -44.98 3 2 1 31 267.396 4
Hi High (pH 8-9.5) 1.19 8.77 -40.45 3 2 1 30 267.396 4
Lo Low (pH 4.5-6) 1.19 9.11 -129.76 4 2 2 32 268.404 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) 1.19 8.72 -39.24 3 2 1 31 267.396 4
Hi High (pH 8-9.5) 1.19 8.43 -40.31 3 2 1 30 267.396 4
Lo Low (pH 4.5-6) 1.19 8.75 -128.22 4 2 2 32 268.404 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) 3.44 8.66 -42.59 2 2 1 20 281.423 5
Lo Low (pH 4.5-6) 3.44 10.83 -121.26 3 2 2 21 282.431 5
Lo Low (pH 4.5-6) 3.44 9.84 -36.03 2 2 1 16 281.423 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 8.5 -40.05 2 2 1 20 281.423 5
Lo Low (pH 4.5-6) 3.44 10.75 -107.19 3 2 2 21 282.431 5
Lo Low (pH 4.5-6) 3.44 9.87 -35.86 2 2 1 16 281.423 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 8.66 -41.53 2 2 1 20 281.423 5
Lo Low (pH 4.5-6) 3.44 10.95 -119.03 3 2 2 21 282.431 5
Lo Low (pH 4.5-6) 3.44 10.23 -40.18 2 2 1 16 281.423 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 10.56 -33.65 2 2 1 20 281.423 5
Lo Low (pH 4.5-6) 3.44 10.48 -121.37 3 2 2 21 282.431 5
Lo Low (pH 4.5-6) 3.44 9.36 -40.27 2 2 1 16 281.423 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) 1.60 7.27 -45.15 3 2 1 31 281.423 4
Lo Low (pH 4.5-6) 1.60 8.98 -35.17 3 2 1 30 281.423 4
Lo Low (pH 4.5-6) 1.60 9.27 -119.29 4 2 2 32 282.431 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) 1.60 7.34 -47.22 3 2 1 31 281.423 4
Lo Low (pH 4.5-6) 1.60 8.88 -39.37 3 2 1 30 281.423 4
Lo Low (pH 4.5-6) 1.60 9.21 -125.28 4 2 2 32 282.431 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) 3.30 8.98 -38.07 2 2 1 25 282.407 4
Hi High (pH 8-9.5) 3.30 7 -3.98 1 2 0 23 281.399 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) 3.30 8.89 -38.14 2 2 1 25 282.407 4
Hi High (pH 8-9.5) 3.30 6.99 -4.13 1 2 0 23 281.399 4

Parameters Provided:

ring.id = 117768
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 = 117768 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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