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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) 0.71 2.22 -16.95 2 8 0 93 306.351 4
Mid Mid (pH 6-8) 0.71 2.72 -53.15 1 8 -1 95 305.343 4
Mid Mid (pH 6-8) 0.71 3.17 -43.05 2 8 0 97 306.351 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) 0.34 0.82 -16.63 3 8 0 107 292.324 3
Mid Mid (pH 6-8) 0.34 2.17 -42.55 3 8 0 111 292.324 3
Mid Mid (pH 6-8) 0.34 1.69 -51.72 2 8 -1 109 291.316 3

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) 0.64 1.85 -40.79 3 8 0 108 292.324 4
Mid Mid (pH 6-8) 0.64 1.39 -15.76 3 8 0 104 292.324 4
Mid Mid (pH 6-8) 0.64 1.4 -50.04 2 8 -1 106 291.316 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) 1.02 2.69 -40.87 3 8 0 108 306.351 5
Mid Mid (pH 6-8) 1.02 2.25 -50.44 2 8 -1 106 305.343 5
Mid Mid (pH 6-8) 1.02 2.22 -15.56 3 8 0 104 306.351 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) 0.27 0.87 -40.26 4 8 0 122 278.297 3
Mid Mid (pH 6-8) 0.27 0.39 -48.68 3 8 -1 120 277.289 3
Mid Mid (pH 6-8) 0.27 0.35 -15.49 4 8 0 118 278.297 3

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) 0.71 1.69 -16.43 3 8 0 107 306.351 4
Mid Mid (pH 6-8) 0.71 2.56 -51.91 2 8 -1 109 305.343 4
Mid Mid (pH 6-8) 0.71 3.04 -42.58 3 8 0 111 306.351 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) 0.71 1.62 -13.51 4 8 0 118 306.351 3
Mid Mid (pH 6-8) 0.71 2.29 -39.81 4 8 0 122 306.351 3
Mid Mid (pH 6-8) 0.71 2.1 -34.38 5 8 1 119 307.359 3

Parameters Provided:

ring.id = 13172
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 = 13172 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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