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) 4.73 10.83 -50.89 1 6 0 60 445.539 6
Mid Mid (pH 6-8) 4.73 10.73 -11.56 0 6 0 59 444.531 6
Lo Low (pH 4.5-6) 4.73 13.7 -111.3 2 6 0 61 446.547 6

Analogs

41587385
41587385
41587500
41587500
41587564
41587564
41588076
41588076

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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) 4.33 9.11 -10.64 0 5 0 56 387.435 3
Lo Low (pH 4.5-6) 4.33 11.98 -49.57 1 5 1 57 388.443 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) 4.04 8.51 -10.72 0 5 0 56 391.398 3
Lo Low (pH 4.5-6) 4.04 11.37 -50.13 1 5 1 57 392.406 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) 4.56 8.96 -10.16 0 5 0 56 407.853 3
Lo Low (pH 4.5-6) 4.56 11.82 -49.72 1 5 1 57 408.861 3

Analogs

41587345
41587345

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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) 5.16 9.39 -8.87 0 5 0 56 442.298 3
Lo Low (pH 4.5-6) 5.16 12.25 -49.57 1 5 1 57 443.306 3

Analogs

41587345
41587345

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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) 4.51 8.88 -10.4 0 5 0 56 407.853 3
Lo Low (pH 4.5-6) 4.51 11.74 -50.24 1 5 1 57 408.861 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) 4.00 8.5 -10.91 0 5 0 56 391.398 3
Lo Low (pH 4.5-6) 4.00 11.36 -50.73 1 5 1 57 392.406 3

Analogs

41587163
41587163
41587425
41587425

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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) 3.89 7.82 -11.97 0 6 0 65 403.434 4
Lo Low (pH 4.5-6) 3.89 10.68 -50.74 1 6 1 66 404.442 4

Analogs

57160257
57160257

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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) 3.51 7.53 -14.54 0 8 0 84 463.486 6
Lo Low (pH 4.5-6) 3.51 10.38 -55.5 1 8 1 85 464.494 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) 4.63 8.94 -12 0 5 0 56 425.843 3
Lo Low (pH 4.5-6) 4.63 11.8 -51.24 1 5 1 57 426.851 3

Analogs

41587425
41587425
41586960
41586960

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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) 3.92 7.13 -12.36 0 7 0 74 433.46 5
Lo Low (pH 4.5-6) 3.92 9.98 -51.49 1 7 1 75 434.468 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) 3.92 7.1 -13.34 0 7 0 74 433.46 5
Lo Low (pH 4.5-6) 3.92 9.96 -51.76 1 7 1 75 434.468 5

Analogs

41588151
41588151

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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) 5.39 10.35 -10.28 0 5 0 56 415.489 4
Lo Low (pH 4.5-6) 5.39 13.22 -49.18 1 5 1 57 416.497 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) 3.82 9.14 -12.77 0 8 0 102 418.405 4
Lo Low (pH 4.5-6) 3.82 12 -54.21 1 8 1 103 419.413 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) 4.05 9.1 -12.94 0 7 0 82 431.444 5
Lo Low (pH 4.5-6) 4.05 11.95 -53.4 1 7 1 83 432.452 5

Analogs

41586852
41586852
41586892
41586892

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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) 5.14 9.32 -10.95 0 5 0 56 442.298 3
Lo Low (pH 4.5-6) 5.14 12.18 -50 1 5 1 57 443.306 3

Analogs

41587500
41587500
41587564
41587564
41588076
41588076
41586743
41586743

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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) 4.31 8.68 -11.48 0 6 0 65 417.461 5
Lo Low (pH 4.5-6) 4.31 11.54 -50.62 1 6 1 66 418.469 5

Analogs

41586960
41586960
41587163
41587163

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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) 4.26 8.74 -11.77 0 6 0 65 417.461 5
Lo Low (pH 4.5-6) 4.26 11.61 -50.6 1 6 1 66 418.469 5

Analogs

41587564
41587564
41588076
41588076
41586743
41586743
41587385
41587385

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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) 3.94 7.75 -11.71 0 6 0 65 403.434 4
Lo Low (pH 4.5-6) 3.94 10.62 -50.77 1 6 1 66 404.442 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) 3.91 7.74 -12.71 0 6 0 65 403.434 4
Lo Low (pH 4.5-6) 3.91 10.6 -51.17 1 6 1 66 404.442 4

Analogs

41588076
41588076
41586743
41586743
41587385
41587385
41587500
41587500

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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) 3.88 8.44 -10.67 0 5 0 56 373.408 3
Lo Low (pH 4.5-6) 3.88 11.3 -49.57 1 5 1 57 374.416 3

Analogs

41588493
41588493
54333090
54333090

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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) 3.51 7.02 -14.49 0 8 0 84 463.486 6
Lo Low (pH 4.5-6) 3.51 9.87 -53.76 1 8 1 85 464.494 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) 4.67 8.43 -11.54 0 6 0 65 482.33 4
Lo Low (pH 4.5-6) 4.67 11.3 -50.24 1 6 1 66 483.338 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) 4.64 8.97 -10.26 0 5 0 56 452.304 3
Lo Low (pH 4.5-6) 4.64 11.83 -50.36 1 5 1 57 453.312 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) 4.02 8.5 -10.24 0 5 0 56 391.398 3
Lo Low (pH 4.5-6) 4.02 11.37 -50.34 1 5 1 57 392.406 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) 4.53 8.96 -9.82 0 5 0 56 407.853 3
Lo Low (pH 4.5-6) 4.53 11.82 -49.79 1 5 1 57 408.861 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) 4.66 9.06 -9.77 0 5 0 56 452.304 3
Lo Low (pH 4.5-6) 4.66 11.92 -49.72 1 5 1 57 453.312 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) 4.30 9.09 -10.5 0 5 0 56 387.435 3
Lo Low (pH 4.5-6) 4.30 11.97 -49.58 1 5 1 57 388.443 3

Analogs

41658676
41658676

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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) 4.28 9 -10.58 0 5 0 56 387.435 3
Lo Low (pH 4.5-6) 4.28 11.86 -49.67 1 5 1 57 388.443 3

Analogs

41586743
41586743
41587385
41587385
41587500
41587500
41587564
41587564

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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) 4.80 9.87 -10.43 0 5 0 56 401.462 4
Lo Low (pH 4.5-6) 4.80 12.74 -49.37 1 5 1 57 402.47 4

Analogs

41587230
41587230

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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) 5.59 10.76 -10.3 0 5 0 56 429.516 4
Lo Low (pH 4.5-6) 5.59 13.62 -49.14 1 5 1 57 430.524 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) 3.84 9.15 -13.4 0 8 0 102 418.405 4
Lo Low (pH 4.5-6) 3.84 12.01 -54.3 1 8 1 103 419.413 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) 4.69 9.06 -10.12 0 5 0 56 452.304 3
Lo Low (pH 4.5-6) 4.69 11.93 -49.68 1 5 1 57 453.312 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) 5.16 9.41 -11.39 0 5 0 56 442.298 3
Lo Low (pH 4.5-6) 5.16 12.28 -50.57 1 5 1 57 443.306 3

Analogs

41587594
41587594

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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) 3.71 7.77 -13.03 0 8 0 84 463.486 6
Lo Low (pH 4.5-6) 3.71 10.64 -53.72 1 8 1 85 464.494 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) 3.98 8.87 -12.01 0 6 0 59 416.477 4
Lo Low (pH 4.5-6) 3.98 11.7 -49.96 1 6 1 60 417.485 4
Lo Low (pH 4.5-6) 3.98 12.47 -111.03 2 6 0 61 418.493 4

Parameters Provided:

ring.id = 325186
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 = 325186 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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