UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

44651866
44651866

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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) -0.18 1.04 -51.37 4 4 1 69 175.215 2
Hi High (pH 8-9.5) -0.18 0.65 -10.05 3 4 0 68 174.207 2
Hi High (pH 8-9.5) -0.18 0.65 -8.73 3 4 0 68 174.207 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) -1.50 1.81 -52.05 4 4 1 69 189.242 2
Hi High (pH 8-9.5) -1.50 1.49 -8.36 3 4 0 68 188.234 2
Hi High (pH 8-9.5) -1.50 1.47 -7.24 3 4 0 68 188.234 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) -1.50 1.54 -46.74 4 4 1 69 189.242 2
Hi High (pH 8-9.5) -1.50 1.23 -8.49 3 4 0 68 188.234 2
Hi High (pH 8-9.5) -1.50 1.23 -6.8 3 4 0 68 188.234 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) -1.00 2.64 -51.15 4 4 1 69 203.269 3
Hi High (pH 8-9.5) -1.00 2.3 -7.91 3 4 0 68 202.261 3
Lo Low (pH 4.5-6) -1.00 3.01 -119.52 5 4 2 70 204.277 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) -1.00 2.36 -45.66 4 4 1 69 203.269 3
Hi High (pH 8-9.5) -1.00 2.06 -7.58 3 4 0 68 202.261 3
Lo Low (pH 4.5-6) -1.00 3 -117.46 5 4 2 70 204.277 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) -0.44 3.4 -52.43 4 4 1 69 217.296 4
Hi High (pH 8-9.5) -0.44 3.06 -7.81 3 4 0 68 216.288 4
Lo Low (pH 4.5-6) -0.44 3.78 -122.37 5 4 2 70 218.304 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) -0.44 3.12 -46.93 4 4 1 69 217.296 4
Hi High (pH 8-9.5) -0.44 2.84 -7.43 3 4 0 68 216.288 4
Lo Low (pH 4.5-6) -0.44 3.76 -120.28 5 4 2 70 218.304 4

Analogs

13607124
13607124

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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) -0.11 2.54 -48.96 4 4 1 69 203.269 4
Mid Mid (pH 6-8) -0.11 3 -103.14 5 4 2 70 204.277 4

Analogs

13607124
13607124

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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) -0.38 1.77 -50.51 4 4 1 69 189.242 3
Lo Low (pH 4.5-6) -0.38 2.22 -112.17 5 4 2 70 190.25 3
Lo Low (pH 4.5-6) -0.38 2.19 -111.91 5 4 2 70 190.25 3

Analogs

13607124
13607124

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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) 0.66 4.56 -91.49 5 4 2 70 232.331 6
Mid Mid (pH 6-8) 0.66 4.11 -47.56 4 4 1 69 231.323 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) -0.22 3.93 -52.66 4 4 1 69 231.323 4
Hi High (pH 8-9.5) -0.22 3.59 -7.72 3 4 0 68 230.315 4
Lo Low (pH 4.5-6) -0.22 4.23 -123.88 5 4 2 70 232.331 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) -0.22 3.61 -46.84 4 4 1 69 231.323 4
Hi High (pH 8-9.5) -0.22 3.33 -7.33 3 4 0 68 230.315 4
Lo Low (pH 4.5-6) -0.22 4.25 -121.28 5 4 2 70 232.331 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) -0.75 2.99 -50.82 4 4 1 69 217.296 3
Hi High (pH 8-9.5) -0.75 2.67 -8.08 3 4 0 68 216.288 3
Lo Low (pH 4.5-6) -0.75 3.59 -118.79 5 4 2 70 218.304 3

Analogs

36872534
36872534
36872535
36872535

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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) -0.75 2.6 -46.07 4 4 1 69 217.296 3
Hi High (pH 8-9.5) -0.75 2.29 -8.02 3 4 0 68 216.288 3
Lo Low (pH 4.5-6) -0.75 3.47 -117.62 5 4 2 70 218.304 3

Analogs

44651866
44651866

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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) 0.19 2.92 -44.16 3 4 1 58 189.242 3
Hi High (pH 8-9.5) 0.19 1.49 -8.04 2 4 0 54 188.234 3
Hi High (pH 8-9.5) 0.19 1.49 -7.13 2 4 0 54 188.234 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) -0.25 3.61 -52.17 4 4 1 69 231.323 4
Hi High (pH 8-9.5) -0.25 3.27 -7.66 3 4 0 68 230.315 4
Lo Low (pH 4.5-6) -0.25 4.22 -121.51 5 4 2 70 232.331 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) -0.25 4.33 -52.42 4 4 1 69 231.323 4
Hi High (pH 8-9.5) -0.25 3.98 -7.13 3 4 0 68 230.315 4
Lo Low (pH 4.5-6) -0.25 4.1 -122.56 5 4 2 70 232.331 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) -0.25 3.25 -47.13 4 4 1 69 231.323 4
Hi High (pH 8-9.5) -0.25 2.98 -7.31 3 4 0 68 230.315 4
Lo Low (pH 4.5-6) -0.25 4.09 -120.2 5 4 2 70 232.331 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) -0.25 4.13 -46.66 4 4 1 69 231.323 4
Hi High (pH 8-9.5) -0.25 3.81 -6.85 3 4 0 68 230.315 4
Lo Low (pH 4.5-6) -0.25 4.23 -119.63 5 4 2 70 232.331 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) -2.21 0.19 -73.2 4 6 1 103 281.361 5
Hi High (pH 8-9.5) -2.21 -0.1 -20.26 3 6 0 102 280.353 5
Mid Mid (pH 6-8) -2.21 0.28 -47.62 4 6 1 103 281.361 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) -2.21 -0.09 -67.82 4 6 1 103 281.361 5
Hi High (pH 8-9.5) -2.21 -0.42 -21.79 3 6 0 102 280.353 5
Mid Mid (pH 6-8) -2.21 0.23 -48.23 4 6 1 103 281.361 5

Analogs

13607124
13607124

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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) 1.17 5.34 -88.35 5 4 2 70 246.358 7
Mid Mid (pH 6-8) 1.17 4.89 -47.46 4 4 1 69 245.35 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) 0.29 3.27 -51.3 4 4 1 69 217.296 4
Mid Mid (pH 6-8) 0.29 3.72 -108.74 5 4 2 70 218.304 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) 0.29 3.27 -48.96 4 4 1 69 217.296 4
Mid Mid (pH 6-8) 0.29 3.72 -107.25 5 4 2 70 218.304 4

Parameters Provided:

ring.id = 26497
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 = 26497 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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