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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
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) 1.74 3.35 -9.03 3 4 0 72 251.289 2
Mid Mid (pH 6-8) 1.74 3.75 -33.06 4 4 1 73 252.297 2

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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) 1.74 3.27 -8.94 3 4 0 72 251.289 2
Mid Mid (pH 6-8) 1.74 3.75 -33.16 4 4 1 73 252.297 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) 1.38 2.82 -33.14 4 4 1 73 252.297 2
Hi High (pH 8-9.5) 1.38 2.36 -9.45 3 4 0 72 251.289 2
Lo Low (pH 4.5-6) 1.38 3.6 -88.68 5 4 2 75 253.305 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) 1.38 2.83 -33.06 4 4 1 73 252.297 2
Hi High (pH 8-9.5) 1.38 2.36 -9.44 3 4 0 72 251.289 2
Lo Low (pH 4.5-6) 1.38 3.52 -87.93 5 4 2 75 253.305 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) 1.79 3.75 -41.14 5 4 1 79 251.313 2
Mid Mid (pH 6-8) 1.79 3.81 -30.49 5 4 1 79 251.313 2
Mid Mid (pH 6-8) 1.79 3.41 -7.17 4 4 0 78 250.305 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) 1.79 3.76 -41.18 5 4 1 79 251.313 2
Mid Mid (pH 6-8) 1.79 3.69 -32.37 5 4 1 79 251.313 2
Mid Mid (pH 6-8) 1.79 3.3 -6.47 4 4 0 78 250.305 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) 1.43 2.8 -29 5 4 1 79 251.313 2
Hi High (pH 8-9.5) 1.43 2.45 -9.2 4 4 0 78 250.305 2
Mid Mid (pH 6-8) 1.43 3.29 -99.71 6 4 2 81 252.321 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) 1.43 2.95 -31.06 5 4 1 79 251.313 2
Hi High (pH 8-9.5) 1.43 2.34 -8.05 4 4 0 78 250.305 2
Mid Mid (pH 6-8) 1.43 3.3 -99.71 6 4 2 81 252.321 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) 2.16 5.3 -40.41 4 4 1 68 265.34 3
Mid Mid (pH 6-8) 2.16 4.69 -30.13 4 4 1 65 265.34 3
Mid Mid (pH 6-8) 2.16 4.09 -7.72 3 4 0 64 264.332 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) 2.16 5.51 -36.39 4 4 1 68 265.34 3
Mid Mid (pH 6-8) 2.16 4.04 -26.04 4 4 1 65 265.34 3
Mid Mid (pH 6-8) 2.16 4.14 -6.83 3 4 0 64 264.332 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) 1.80 3.62 -31.54 4 4 1 65 265.34 3
Hi High (pH 8-9.5) 1.80 3.14 -9.98 3 4 0 64 264.332 3
Mid Mid (pH 6-8) 1.80 4.81 -98.89 5 4 2 70 266.348 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) 1.80 3.69 -29.16 4 4 1 65 265.34 3
Hi High (pH 8-9.5) 1.80 3.21 -8.56 3 4 0 64 264.332 3
Mid Mid (pH 6-8) 1.80 5.06 -94.03 5 4 2 70 266.348 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) 2.54 6.15 -38.12 4 4 1 68 279.367 4
Mid Mid (pH 6-8) 2.54 5.02 -7.47 3 4 0 64 278.359 4
Lo Low (pH 4.5-6) 2.54 6.63 -95.14 5 4 2 70 280.375 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) 2.54 6.35 -34.51 4 4 1 68 279.367 4
Mid Mid (pH 6-8) 2.54 5.1 -6.61 3 4 0 64 278.359 4
Lo Low (pH 4.5-6) 2.54 6.83 -96.96 5 4 2 70 280.375 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) 2.18 5.65 -97.31 5 4 2 70 280.375 4
Hi High (pH 8-9.5) 2.18 4.06 -9.76 3 4 0 64 278.359 4
Mid Mid (pH 6-8) 2.18 4.54 -31.61 4 4 1 65 279.367 4

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) 2.18 5.91 -92.94 5 4 2 70 280.375 4
Hi High (pH 8-9.5) 2.18 4.17 -8.34 3 4 0 64 278.359 4
Mid Mid (pH 6-8) 2.18 4.64 -29.12 4 4 1 65 279.367 4

Parameters Provided:

ring.id = 536218
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 = 536218 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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