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) 4.44 10.34 -48.76 1 5 0 47 405.518 5
Mid Mid (pH 6-8) 4.44 10.24 -8.68 0 5 0 46 404.51 5
Mid Mid (pH 6-8) 4.44 13.34 -104.99 2 5 0 48 406.526 5

Analogs

41587372
41587372
41587553
41587553
41588051
41588051
54333083
54333083

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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 8.62 -7.76 0 4 0 43 347.414 2
Mid Mid (pH 6-8) 4.04 11.61 -43.02 1 4 1 44 348.422 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) 3.75 8.03 -7.74 0 4 0 43 351.377 2
Mid Mid (pH 6-8) 3.75 11 -43.57 1 4 1 44 352.385 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) 4.27 8.48 -7.24 0 4 0 43 367.832 2
Mid Mid (pH 6-8) 4.27 11.45 -43.08 1 4 1 44 368.84 2

Analogs

41587332
41587332

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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) 4.87 8.92 -5.89 0 4 0 43 402.277 2
Mid Mid (pH 6-8) 4.87 11.88 -42.99 1 4 1 44 403.285 2

Analogs

41587332
41587332

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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) 4.22 8.41 -7.48 0 4 0 43 367.832 2
Mid Mid (pH 6-8) 4.22 11.37 -43.82 1 4 1 44 368.84 2

Analogs

62001284
62001284

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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) 3.22 7.06 -11.62 0 7 0 70 423.465 5
Mid Mid (pH 6-8) 3.22 10.01 -48.89 1 7 1 72 424.473 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) 4.34 8.45 -9.05 0 4 0 43 385.822 2
Mid Mid (pH 6-8) 4.34 11.43 -44.65 1 4 1 44 386.83 2

Analogs

41588126
41588126

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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) 5.10 9.87 -7.38 0 4 0 43 375.468 3
Mid Mid (pH 6-8) 5.10 12.85 -42.68 1 4 1 44 376.476 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) 3.52 8.67 -9.91 0 7 0 89 378.384 3
Mid Mid (pH 6-8) 3.52 11.63 -47.8 1 7 1 90 379.392 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) 3.76 8.62 -9.96 0 6 0 69 391.423 4
Mid Mid (pH 6-8) 3.76 11.58 -46.78 1 6 1 70 392.431 4

Analogs

41586879
41586879
41586839
41586839

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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) 4.85 8.85 -8.08 0 4 0 43 402.277 2
Mid Mid (pH 6-8) 4.85 11.81 -43.53 1 4 1 44 403.285 2

Analogs

41587553
41587553
41587818
41587818
41588051
41588051
54333083
54333083
41586730
41586730

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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 8.18 -8.53 0 5 0 52 377.44 4
Mid Mid (pH 6-8) 4.02 11.17 -44.18 1 5 1 53 378.448 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) 3.97 8.25 -8.88 0 5 0 52 377.44 4
Mid Mid (pH 6-8) 3.97 11.23 -44.09 1 5 1 53 378.448 4

Analogs

41587818
41587818
41588051
41588051
54333083
54333083
41586730
41586730
41587372
41587372

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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) 3.59 7.95 -7.76 0 4 0 43 333.387 2
Mid Mid (pH 6-8) 3.59 10.93 -43.04 1 4 1 44 334.395 2

Analogs

41588468
41588468
54333099
54333099

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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) 3.22 6.54 -11.61 0 7 0 70 423.465 5
Mid Mid (pH 6-8) 3.22 9.5 -47.45 1 7 1 72 424.473 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) 4.38 7.96 -8.57 0 5 0 52 442.309 3
Mid Mid (pH 6-8) 4.38 10.92 -43.59 1 5 1 53 443.317 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) 4.35 8.5 -7.41 0 4 0 43 412.283 2
Mid Mid (pH 6-8) 4.35 11.46 -43.87 1 4 1 44 413.291 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) 3.73 8.03 -7.28 0 4 0 43 351.377 2
Mid Mid (pH 6-8) 3.73 11 -43.84 1 4 1 44 352.385 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) 4.24 8.48 -6.93 0 4 0 43 367.832 2
Mid Mid (pH 6-8) 4.24 11.45 -43.23 1 4 1 44 368.84 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) 4.38 8.59 -6.85 0 4 0 43 412.283 2
Mid Mid (pH 6-8) 4.38 11.55 -43.13 1 4 1 44 413.291 2

Analogs

54333083
54333083
41587372
41587372
41587553
41587553

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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) 4.01 8.61 -7.55 0 4 0 43 347.414 2
Mid Mid (pH 6-8) 4.01 11.6 -43.01 1 4 1 44 348.422 2

Analogs

41658611
41658611

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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) 3.99 8.5 -7.58 0 4 0 43 347.414 2
Mid Mid (pH 6-8) 3.99 11.49 -43.08 1 4 1 44 348.422 2

Analogs

41586730
41586730
41587372
41587372
41587553
41587553

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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) 4.50 9.38 -7.51 0 4 0 43 361.441 3
Mid Mid (pH 6-8) 4.50 12.37 -42.85 1 4 1 44 362.449 3

Analogs

41587217
41587217

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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) 5.30 10.27 -7.3 0 4 0 43 389.495 3
Mid Mid (pH 6-8) 5.30 13.25 -42.59 1 4 1 44 390.503 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) 3.55 8.67 -10.37 0 7 0 89 378.384 3
Mid Mid (pH 6-8) 3.55 11.64 -47.61 1 7 1 90 379.392 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) 4.40 8.58 -7.17 0 4 0 43 412.283 2
Mid Mid (pH 6-8) 4.40 11.55 -43.06 1 4 1 44 413.291 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) 4.87 8.94 -8.36 0 4 0 43 402.277 2
Mid Mid (pH 6-8) 4.87 11.91 -43.95 1 4 1 44 403.285 2

Analogs

41587581
41587581

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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) 3.42 7.3 -10.18 0 7 0 70 423.465 5
Mid Mid (pH 6-8) 3.42 10.27 -47.27 1 7 1 72 424.473 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) 3.69 8.36 -9.09 0 5 0 46 376.456 3
Mid Mid (pH 6-8) 3.69 11.33 -43.49 1 5 1 47 377.464 3
Lo Low (pH 4.5-6) 3.69 12.1 -108.2 2 5 0 48 378.472 3

Parameters Provided:

ring.id = 325175
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 = 325175 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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