UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

23374166
23374166
36990376
36990376
37140595
37140595
23358972
23358972

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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 4.97 -49.23 3 4 1 49 302.442 4
Hi High (pH 8-9.5) 1.80 4.01 -10.1 2 4 0 44 301.434 4
Lo Low (pH 4.5-6) 1.80 7.22 -122.69 4 4 2 50 303.45 4

Analogs

23358699
23358699
19744496
19744496

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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) 1.78 4.99 -48.39 3 5 1 58 346.495 7
Hi High (pH 8-9.5) 1.78 3.85 -10.42 2 5 0 54 345.487 7
Lo Low (pH 4.5-6) 1.78 6.99 -121.57 4 5 2 59 347.503 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) 1.15 5.38 -96.37 4 3 2 35 261.413 3
Hi High (pH 8-9.5) 1.15 2.66 -43.57 3 3 1 34 260.405 3
Mid Mid (pH 6-8) 1.15 5.08 -127.38 4 3 2 35 261.413 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) 1.15 5.35 -102.35 4 3 2 35 261.413 3
Hi High (pH 8-9.5) 1.15 2.96 -43.83 3 3 1 34 260.405 3
Mid Mid (pH 6-8) 1.15 5.09 -128.08 4 3 2 35 261.413 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) -0.41 5.49 -103.13 4 3 2 35 247.386 2
Hi High (pH 8-9.5) -0.41 2.77 -2.88 2 3 0 32 245.37 2
Mid Mid (pH 6-8) -0.41 5.19 -36.21 3 3 1 34 246.378 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) -0.41 5.54 -101.03 4 3 2 35 247.386 2
Hi High (pH 8-9.5) -0.41 2.8 -2.71 2 3 0 32 245.37 2
Mid Mid (pH 6-8) -0.41 5.2 -36.8 3 3 1 34 246.378 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) 2.21 6.58 -35.2 2 3 1 20 274.432 4
Hi High (pH 8-9.5) 2.21 4.8 -2.65 1 3 0 19 273.424 4
Hi High (pH 8-9.5) 2.21 7.2 -37.29 2 3 1 20 274.432 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 6.28 -33.33 2 3 1 20 274.432 4
Hi High (pH 8-9.5) 2.21 3.69 -2.15 1 3 0 19 273.424 4
Hi High (pH 8-9.5) 2.21 6.08 -33.05 2 3 1 20 274.432 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 5.86 -34.84 2 3 1 20 274.432 4
Hi High (pH 8-9.5) 2.21 4.19 -36.32 2 3 1 23 274.432 4
Hi High (pH 8-9.5) 2.21 3.05 -2.42 1 3 0 19 273.424 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) 2.21 7.4 -31.52 2 3 1 20 274.432 4
Hi High (pH 8-9.5) 2.21 5.77 -33.39 2 3 1 23 274.432 4
Hi High (pH 8-9.5) 2.21 6.31 -31.52 2 3 1 20 274.432 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 7.25 -88.76 3 3 2 24 261.413 3
Hi High (pH 8-9.5) 1.84 3.7 -2.63 1 3 0 19 259.397 3
Mid Mid (pH 6-8) 1.84 6.09 -38.02 2 3 1 20 260.405 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) 1.84 6.61 -90.21 3 3 2 24 261.413 3
Hi High (pH 8-9.5) 1.84 2.77 -2.33 1 3 0 19 259.397 3
Mid Mid (pH 6-8) 1.84 5.16 -33.08 2 3 1 20 260.405 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) 1.84 6.17 -89.2 3 3 2 24 261.413 3
Hi High (pH 8-9.5) 1.84 2.55 -3.62 1 3 0 19 259.397 3
Mid Mid (pH 6-8) 1.84 4.95 -36.31 2 3 1 20 260.405 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) 1.84 7.35 -90.71 3 3 2 24 261.413 3
Hi High (pH 8-9.5) 1.84 3 -2.22 1 3 0 19 259.397 3
Mid Mid (pH 6-8) 1.84 5.4 -31.63 2 3 1 20 260.405 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) 2.72 8.83 -88.91 3 3 2 24 289.467 5
Hi High (pH 8-9.5) 2.72 5.38 -2.35 1 3 0 19 287.451 5
Hi High (pH 8-9.5) 2.72 7.77 -38 2 3 1 20 288.459 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) 2.72 7.69 -93.19 3 3 2 24 289.467 5
Hi High (pH 8-9.5) 2.72 6.72 -34.74 2 3 1 20 288.459 5
Hi High (pH 8-9.5) 2.72 4.33 -1.7 1 3 0 19 287.451 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) 2.72 7.34 -88.65 3 3 2 24 289.467 5
Hi High (pH 8-9.5) 2.72 4.95 -37.05 2 3 1 23 288.459 5
Hi High (pH 8-9.5) 2.72 6.21 -37.18 2 3 1 20 288.459 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) 2.72 8.92 -88.2 3 3 2 24 289.467 5
Hi High (pH 8-9.5) 2.72 4.55 -1.48 1 3 0 19 287.451 5
Hi High (pH 8-9.5) 2.72 6.94 -35.26 2 3 1 20 288.459 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) 1.28 4.54 -33.47 2 3 1 28 247.362 2
Hi High (pH 8-9.5) 1.28 2.26 -4.58 1 3 0 27 246.354 2
Mid Mid (pH 6-8) 1.28 4.67 -34.91 2 3 1 28 247.362 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) 1.28 4.55 -33.24 2 3 1 28 247.362 2
Hi High (pH 8-9.5) 1.28 2.28 -4.17 1 3 0 27 246.354 2
Mid Mid (pH 6-8) 1.28 4.68 -36.29 2 3 1 28 247.362 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) 2.04 5.8 -33.68 2 3 1 28 275.416 4
Mid Mid (pH 6-8) 2.04 7.81 -106.46 3 3 2 29 276.424 4
Mid Mid (pH 6-8) 2.04 5.69 -34.65 2 3 1 28 275.416 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) 2.04 5.82 -33.36 2 3 1 28 275.416 4
Mid Mid (pH 6-8) 2.04 7.94 -105.64 3 3 2 29 276.424 4
Mid Mid (pH 6-8) 2.04 5.71 -34.19 2 3 1 28 275.416 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) 1.90 6.42 -95.93 4 3 2 35 289.467 5
Hi High (pH 8-9.5) 1.90 4.36 -43.53 3 3 1 34 288.459 5
Mid Mid (pH 6-8) 1.90 8.53 -223.26 5 3 3 37 290.475 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) 1.90 6.4 -93.11 4 3 2 35 289.467 5
Hi High (pH 8-9.5) 1.90 4.35 -47.66 3 3 1 34 288.459 5
Mid Mid (pH 6-8) 1.90 6.22 -132.64 4 3 2 35 289.467 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) 0.34 6.12 -34.63 3 3 1 34 274.432 4
Hi High (pH 8-9.5) 0.34 4.08 -2.45 2 3 0 32 273.424 4
Mid Mid (pH 6-8) 0.34 6.38 -93.41 4 3 2 35 275.44 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) 0.34 6.33 -35.12 3 3 1 34 274.432 4
Hi High (pH 8-9.5) 0.34 4.12 -2.35 2 3 0 32 273.424 4
Mid Mid (pH 6-8) 0.34 6.52 -100.29 4 3 2 35 275.44 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 8.32 -96.61 3 3 2 24 289.467 5
Hi High (pH 8-9.5) 2.59 5.22 -2.06 1 3 0 19 287.451 5
Mid Mid (pH 6-8) 2.59 7.28 -34.88 2 3 1 20 288.459 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 8.31 -88.64 3 3 2 24 289.467 5
Hi High (pH 8-9.5) 2.59 5.03 -2.39 1 3 0 19 287.451 5
Mid Mid (pH 6-8) 2.59 7.18 -35.87 2 3 1 20 288.459 5

Parameters Provided:

ring.id = 139436
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 = 139436 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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