UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

20614893
20614893

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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) 2.11 7.13 -65.64 0 7 -1 82 396.254 4
Mid Mid (pH 6-8) 2.11 9.46 -78.53 1 7 0 83 397.262 4

Analogs

20614887
20614887
20614889
20614889
36615441
36615441
36615482
36615482
36615490
36615490

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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) 0.85 6.46 -64.95 0 7 -1 82 327.364 4
Mid Mid (pH 6-8) 0.85 8.79 -86.06 1 7 0 83 328.372 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) 1.62 7.27 -64.12 0 7 -1 82 379.799 4
Mid Mid (pH 6-8) 1.62 9.55 -82.65 1 7 0 83 380.807 4

Analogs

36615482
36615482

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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) 1.64 7.08 -66.3 0 7 -1 82 406.26 4
Mid Mid (pH 6-8) 1.64 9.42 -90.93 1 7 0 83 407.268 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) 0.91 5.78 -66.68 0 8 -1 91 357.39 5
Mid Mid (pH 6-8) 0.91 8.11 -89.64 1 8 0 92 358.398 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) 2.14 7.71 -63.69 0 7 -1 82 396.254 4
Mid Mid (pH 6-8) 2.14 9.99 -81.8 1 7 0 83 397.262 4

Analogs

36615511
36615511

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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) 0.89 5.96 -65.89 0 8 -1 91 357.39 5
Mid Mid (pH 6-8) 0.89 8.24 -85.43 1 8 0 92 358.398 5

Analogs

36615482
36615482

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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) 1.02 6.53 -65.48 0 7 -1 82 345.354 4
Mid Mid (pH 6-8) 1.02 8.86 -91.74 1 7 0 83 346.362 4

Analogs

20614889
20614889
36615482
36615482
36615490
36615490
20614522
20614522

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Activity (Go SEA)

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) 1.30 7.13 -65.08 0 7 -1 82 341.391 4
Mid Mid (pH 6-8) 1.30 9.46 -86.26 1 7 0 83 342.399 4

Analogs

36615482
36615482
36615490
36615490
20614522
20614522
20614887
20614887

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Activity (Go SEA)

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) 1.25 7.96 -64.9 0 7 -1 82 341.391 4
Mid Mid (pH 6-8) 1.25 9.67 -83.8 1 7 0 83 342.399 4

Analogs

36615482
36615482

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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) 0.97 6.55 -68.49 0 7 -1 82 345.354 4
Mid Mid (pH 6-8) 0.97 8.83 -86.19 1 7 0 83 346.362 4

Analogs

20614332
20614332

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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) 1.48 7.33 -64.55 0 7 -1 82 361.809 4
Mid Mid (pH 6-8) 1.48 9.53 -78.29 1 7 0 83 362.817 4

Analogs

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Activity (Go SEA)

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) 1.51 6.98 -66.35 0 7 -1 82 361.809 4
Mid Mid (pH 6-8) 1.51 9.31 -90.78 1 7 0 83 362.817 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) 1.53 6.98 -64.88 0 7 -1 82 361.809 4
Mid Mid (pH 6-8) 1.53 9.31 -90.69 1 7 0 83 362.817 4

Analogs

36615508
36615508

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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) 2.14 7.62 -66.31 0 7 -1 82 396.254 4
Mid Mid (pH 6-8) 2.14 9.9 -93.8 1 7 0 83 397.262 4

Analogs

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Activity (Go SEA)

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) 1.60 6.73 -66.02 0 7 -1 82 379.799 4
Mid Mid (pH 6-8) 1.60 9.06 -80.31 1 7 0 83 380.807 4

Analogs

36615482
36615482

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Activity (Go SEA)

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) 1.73 7.63 -67.27 0 7 -1 82 395.361 5
Mid Mid (pH 6-8) 1.73 9.91 -92.67 1 7 0 83 396.369 5

Analogs

Draw Identity 99% 90% 80% 70%

Activity (Go SEA)

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) 2.13 6.06 -12.41 0 7 0 60 372.469 6
Mid Mid (pH 6-8) 2.13 8.3 -39.64 1 7 1 61 373.477 6

Parameters Provided:

ring.id = 73749
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 = 73749 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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