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) 5.78 12.62 -49.51 1 5 0 47 475.634 7
Mid Mid (pH 6-8) 5.78 12.52 -9.84 0 5 0 46 474.626 7
Lo Low (pH 4.5-6) 5.78 15.52 -110.71 2 5 0 48 476.642 7

Analogs

41587394
41587394
41587568
41587568
41588092
41588092
28541905
28541905

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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) 5.38 10.89 -8.78 0 4 0 43 417.53 4
Mid Mid (pH 6-8) 5.38 13.79 -51.85 1 4 1 44 418.538 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) 5.09 10.3 -8.87 0 4 0 43 421.493 4
Mid Mid (pH 6-8) 5.09 13.17 -52.47 1 4 1 44 422.501 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) 5.61 10.75 -8.43 0 4 0 43 437.948 4
Mid Mid (pH 6-8) 5.61 13.62 -51.89 1 4 1 44 438.956 4

Analogs

41587354
41587354

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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) 6.21 11.18 -7.06 0 4 0 43 472.393 4
Mid Mid (pH 6-8) 6.21 14.05 -52.02 1 4 1 44 473.401 4

Analogs

41587354
41587354

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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) 5.56 10.67 -8.65 0 4 0 43 437.948 4
Mid Mid (pH 6-8) 5.56 13.55 -52.72 1 4 1 44 438.956 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) 5.04 10.29 -9.21 0 4 0 43 421.493 4
Mid Mid (pH 6-8) 5.04 13.16 -53.25 1 4 1 44 422.501 4

Analogs

41587167
41587167
41587434
41587434

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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) 4.94 9.61 -10.23 0 5 0 52 433.529 5
Mid Mid (pH 6-8) 4.94 12.49 -53.19 1 5 1 53 434.537 5

Analogs

41587097
41587097

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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) 4.57 9.47 -11.64 0 6 0 61 463.555 6
Mid Mid (pH 6-8) 4.57 12.34 -55.69 1 6 1 62 464.563 6

Analogs

41587062
41587062

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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 9.32 -12.78 0 7 0 70 493.581 7
Mid Mid (pH 6-8) 4.56 12.18 -57.96 1 7 1 72 494.589 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) 5.67 10.73 -10.23 0 4 0 43 455.938 4
Mid Mid (pH 6-8) 5.67 13.61 -53.56 1 4 1 44 456.946 4

Analogs

41587434
41587434
41586964
41586964

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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) 4.97 8.92 -10.62 0 6 0 61 463.555 6
Mid Mid (pH 6-8) 4.97 11.79 -54.01 1 6 1 62 464.563 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) 4.97 8.89 -11.51 0 6 0 61 463.555 6
Mid Mid (pH 6-8) 4.97 11.77 -54.09 1 6 1 62 464.563 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) 6.44 12.15 -8.48 0 4 0 43 445.584 5
Mid Mid (pH 6-8) 6.44 15.01 -51.49 1 4 1 44 446.592 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) 4.86 10.93 -11.09 0 7 0 89 448.5 5
Mid Mid (pH 6-8) 4.86 13.81 -56.7 1 7 1 90 449.508 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) 5.10 10.89 -11.13 0 6 0 69 461.539 6
Mid Mid (pH 6-8) 5.10 13.76 -55.8 1 6 1 70 462.547 6

Analogs

41586861
41586861
41586901
41586901

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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) 6.19 11.11 -9.18 0 4 0 43 472.393 4
Mid Mid (pH 6-8) 6.19 14 -52.41 1 4 1 44 473.401 4

Analogs

41587568
41587568
41587861
41587861
41588092
41588092
41586752
41586752
28541905
28541905

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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) 5.36 10.46 -9.67 0 5 0 52 447.556 6
Mid Mid (pH 6-8) 5.36 13.35 -52.98 1 5 1 53 448.564 6

Analogs

41586964
41586964
41587167
41587167

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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) 5.31 10.52 -10.1 0 5 0 52 447.556 6
Mid Mid (pH 6-8) 5.31 13.42 -52.98 1 5 1 53 448.564 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) 4.96 9.53 -10.81 0 5 0 52 433.529 5
Mid Mid (pH 6-8) 4.96 12.4 -53.34 1 5 1 53 434.537 5

Analogs

41587861
41587861
41586752
41586752
41587394
41587394

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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) 4.93 10.23 -8.82 0 4 0 43 403.503 4
Mid Mid (pH 6-8) 4.93 13.09 -51.86 1 4 1 44 404.511 4

Analogs

41588442
41588442
41588510
41588510

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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 8.81 -12.72 0 7 0 70 493.581 7
Mid Mid (pH 6-8) 4.56 11.68 -56.32 1 7 1 72 494.589 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) 5.72 10.22 -9.64 0 5 0 52 512.425 5
Mid Mid (pH 6-8) 5.72 13.1 -52.46 1 5 1 53 513.433 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) 5.69 10.76 -8.55 0 4 0 43 482.399 4
Mid Mid (pH 6-8) 5.69 13.65 -52.84 1 4 1 44 483.407 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) 5.07 10.3 -8.42 0 4 0 43 421.493 4
Mid Mid (pH 6-8) 5.07 13.17 -52.75 1 4 1 44 422.501 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) 5.58 10.75 -8.06 0 4 0 43 437.948 4
Mid Mid (pH 6-8) 5.58 13.62 -52.16 1 4 1 44 438.956 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) 5.71 10.85 -7.98 0 4 0 43 482.399 4
Mid Mid (pH 6-8) 5.71 13.73 -52.17 1 4 1 44 483.407 4

Analogs

41587394
41587394
28541905
28541905
41587568
41587568

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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) 5.35 10.88 -8.69 0 4 0 43 417.53 4
Mid Mid (pH 6-8) 5.35 13.78 -51.84 1 4 1 44 418.538 4

Analogs

41658727
41658727

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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) 5.33 10.78 -8.73 0 4 0 43 417.53 4
Mid Mid (pH 6-8) 5.33 13.68 -51.93 1 4 1 44 418.538 4

Analogs

41586752
41586752
41587394
41587394

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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) 5.84 11.66 -8.61 0 4 0 43 431.557 5
Mid Mid (pH 6-8) 5.84 14.56 -51.63 1 4 1 44 432.565 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) 6.63 12.55 -8.43 0 4 0 43 459.611 5
Mid Mid (pH 6-8) 6.63 15.42 -51.48 1 4 1 44 460.619 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) 4.89 10.94 -11.52 0 7 0 89 448.5 5
Mid Mid (pH 6-8) 4.89 13.82 -56.59 1 7 1 90 449.508 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) 5.74 10.85 -8.27 0 4 0 43 482.399 4
Mid Mid (pH 6-8) 5.74 13.73 -51.97 1 4 1 44 483.407 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) 6.21 11.21 -9.43 0 4 0 43 472.393 4
Mid Mid (pH 6-8) 6.21 14.08 -52.73 1 4 1 44 473.401 4

Analogs

41587603
41587603

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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) 4.75 9.6 -10.96 0 6 0 61 463.555 6
Mid Mid (pH 6-8) 4.75 12.48 -55.38 1 6 1 62 464.563 6

Analogs

41587603
41587603

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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) 4.76 9.56 -11.37 0 7 0 70 493.581 7
Mid Mid (pH 6-8) 4.76 12.44 -56.23 1 7 1 72 494.589 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) 5.03 10.61 -10.12 0 5 0 46 446.572 5
Mid Mid (pH 6-8) 5.03 13.51 -52.25 1 5 1 47 447.58 5
Lo Low (pH 4.5-6) 5.03 14.26 -113.79 2 5 0 48 448.588 5

Parameters Provided:

ring.id = 325205
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 = 325205 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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