UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

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) 1.87 5.31 -12.52 3 9 0 120 358.402 7
Lo Low (pH 4.5-6) 1.87 5.7 -36.31 4 9 1 122 359.41 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) 1.87 5.22 -12.46 3 9 0 120 358.402 7
Lo Low (pH 4.5-6) 1.87 5.62 -36.29 4 9 1 122 359.41 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) 3.43 11.35 -40.05 2 6 1 77 384.872 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) 3.43 11.35 -39.9 2 6 1 77 384.872 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) 3.43 11.35 -39.93 2 6 1 77 384.872 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) 3.43 11.35 -40.02 2 6 1 77 384.872 2

Analogs

11990352
11990352

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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) 3.74 9.36 -16.03 3 9 0 120 448.527 7
Lo Low (pH 4.5-6) 3.74 9.74 -38.39 4 9 1 122 449.535 7

Analogs

11990351
11990351

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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) 3.74 9.32 -15.79 3 9 0 120 448.527 7
Lo Low (pH 4.5-6) 3.74 9.7 -38.06 4 9 1 122 449.535 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) 0.51 8.7 -31.07 4 5 1 67 240.29 2
Hi High (pH 8-9.5) 1.77 8.29 -29.71 4 5 1 66 240.29 2
Hi High (pH 8-9.5) 1.77 8.19 -13.28 3 5 0 65 239.282 2

Analogs

12537594
12537594
12537596
12537596
12537598
12537598

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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) 6.49 15.84 -39.68 2 8 1 96 474.585 7
Hi High (pH 8-9.5) 6.49 15.67 -14.25 1 8 0 94 473.577 7

Analogs

12537596
12537596
12537598
12537598
12537592
12537592

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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) 6.49 15.74 -39.29 2 8 1 96 474.585 7
Hi High (pH 8-9.5) 6.49 15.57 -14.25 1 8 0 94 473.577 7

Analogs

12537598
12537598
12537592
12537592
12537594
12537594

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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) 6.49 15.75 -39.72 2 8 1 96 474.585 7
Hi High (pH 8-9.5) 6.49 15.58 -14.32 1 8 0 94 473.577 7

Analogs

12537592
12537592
12537594
12537594
12537596
12537596

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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) 6.49 15.82 -39.35 2 8 1 96 474.585 7
Hi High (pH 8-9.5) 6.49 15.65 -14.19 1 8 0 94 473.577 7

Analogs

13131018
13131018
38174
38174
38175
38175
522705
522705

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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) 3.84 10.37 -16.36 0 6 0 65 333.395 4
Mid Mid (pH 6-8) 3.84 11.37 -31.14 2 6 1 70 334.403 4
Mid Mid (pH 6-8) 3.84 10.68 -39.76 1 6 1 67 334.403 4

Analogs

13131018
13131018
38174
38174
38175
38175
522705
522705

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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) 3.84 10.8 -15.3 0 6 0 65 333.395 4
Mid Mid (pH 6-8) 3.84 11.11 -41.09 1 6 1 67 334.403 4

Analogs

13131018
13131018
38174
38174
38175
38175
522705
522705

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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) 3.39 10.12 -15.48 0 6 0 65 319.368 4
Mid Mid (pH 6-8) 3.39 10.45 -41.28 1 6 1 67 320.376 4

Analogs

13131018
13131018
522601
522601
522602
522602
554073
554073

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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) 2.99 9.52 -9.03 1 6 0 68 305.341 3
Ref Reference (pH 7) 2.99 8.74 -17.92 0 6 0 65 305.341 3
Mid Mid (pH 6-8) 2.99 9.72 -30.04 2 6 1 70 306.349 3

Analogs

13131018
13131018
522601
522601
522602
522602
554073
554073

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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) 2.99 9.51 -9.02 1 6 0 68 305.341 3
Ref Reference (pH 7) 2.99 9.2 -16.97 0 6 0 65 305.341 3
Mid Mid (pH 6-8) 2.99 9.73 -30.08 2 6 1 70 306.349 3

Analogs

3359457
3359457
3359459
3359459
1805473
1805473

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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) 3.05 8.83 -7.98 1 7 0 77 335.367 4
Ref Reference (pH 7) 3.05 8.05 -15.58 0 7 0 74 335.367 4
Mid Mid (pH 6-8) 3.05 9.02 -31.46 2 7 1 79 336.375 4

Analogs

3359457
3359457
3359459
3359459
1805473
1805473

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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) 3.05 8.82 -7.96 1 7 0 77 335.367 4
Ref Reference (pH 7) 3.05 8.51 -15.31 0 7 0 74 335.367 4
Mid Mid (pH 6-8) 3.05 9.03 -31.43 2 7 1 79 336.375 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) 3.62 9.16 -15.58 0 6 0 65 339.786 3
Mid Mid (pH 6-8) 3.62 10.29 -26.94 2 6 1 70 340.794 3
Mid Mid (pH 6-8) 3.62 9.5 -37.78 1 6 1 67 340.794 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) 3.62 9.61 -15.9 0 6 0 65 339.786 3
Mid Mid (pH 6-8) 3.62 10.3 -26.91 2 6 1 70 340.794 3
Mid Mid (pH 6-8) 3.62 9.93 -37.95 1 6 1 67 340.794 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) 3.70 10.23 -8.07 1 5 0 59 327.75 2
Ref Reference (pH 7) 3.70 9.66 -15.09 0 5 0 56 327.75 2
Mid Mid (pH 6-8) 3.71 10.43 -25.19 2 5 1 60 328.758 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) 3.70 10.23 -8.07 1 5 0 59 327.75 2
Ref Reference (pH 7) 3.70 10.42 -14.79 0 5 0 56 327.75 2
Mid Mid (pH 6-8) 3.71 10.42 -25.18 2 5 1 60 328.758 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) 1.37 3.78 -16.75 3 9 0 120 395.217 4
Lo Low (pH 4.5-6) 1.37 4.16 -39.49 4 9 1 122 396.225 4

Analogs

4368731
4368731

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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) 2.15 7.16 -16.62 3 9 0 120 410.409 6
Lo Low (pH 4.5-6) 2.15 7.54 -37.95 4 9 1 122 411.417 6

Analogs

4368737
4368737

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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) 3.19 7.6 -16.84 3 8 0 111 414.828 5
Lo Low (pH 4.5-6) 3.19 7.99 -36.42 4 8 1 113 415.836 5

Analogs

8926989
8926989

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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) 3.70 8 -16.1 3 8 0 111 431.283 5
Lo Low (pH 4.5-6) 3.70 8.39 -35.75 4 8 1 113 432.291 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) 3.67 9.26 -18.38 0 6 0 65 339.786 3
Mid Mid (pH 6-8) 3.67 10.25 -33.7 2 6 1 70 340.794 3
Mid Mid (pH 6-8) 3.67 9.6 -42.9 1 6 1 67 340.794 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) 3.67 9.72 -17.53 0 6 0 65 339.786 3
Mid Mid (pH 6-8) 3.67 10.25 -33.68 2 6 1 70 340.794 3
Mid Mid (pH 6-8) 3.67 10.04 -43.9 1 6 1 67 340.794 3

Analogs

14246080
14246080

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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) 3.19 13.46 -16.99 1 9 0 95 446.474 2

Analogs

14246079
14246079

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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) 3.19 13.46 -16.99 1 9 0 95 446.474 2

Analogs

4550929
4550929

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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) 3.10 9.26 -25.36 2 5 1 60 254.317 1
Hi High (pH 8-9.5) 3.10 8.91 -9.32 1 5 0 59 253.309 1

Analogs

4550928
4550928

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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) 3.10 9.18 -25.32 2 5 1 60 254.317 1
Hi High (pH 8-9.5) 3.10 8.83 -9.3 1 5 0 59 253.309 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) 5.05 11.91 -41.23 2 5 1 60 424.109 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) 5.05 11.9 -41.27 2 5 1 60 424.109 2

Parameters Provided:

ring.id = 3182
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 = 3182 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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