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) 0.88 3.27 -16.5 3 4 0 76 249.291 3
Mid Mid (pH 6-8) 0.88 4.14 -53.41 2 4 -1 79 248.283 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) 1.66 4.01 -16.12 3 4 0 76 263.318 3
Mid Mid (pH 6-8) 1.66 4.87 -52.43 2 4 -1 79 262.31 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) 1.25 3.83 -16.42 3 4 0 76 263.318 3
Mid Mid (pH 6-8) 1.25 4.7 -53.4 2 4 -1 79 262.31 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) 0.97 3.31 -18.79 3 4 0 76 267.281 3
Mid Mid (pH 6-8) 0.97 4.17 -56.04 2 4 -1 79 266.273 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) 1.38 3.41 -16.95 3 4 0 76 267.281 3
Mid Mid (pH 6-8) 1.38 4.28 -51.85 2 4 -1 79 266.273 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) 1.87 3.91 -15.53 3 4 0 76 283.736 3
Mid Mid (pH 6-8) 1.87 4.78 -53.48 2 4 -1 79 282.728 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) 1.48 3.72 -17.8 3 4 0 76 283.736 3
Mid Mid (pH 6-8) 1.48 4.59 -54.98 2 4 -1 79 282.728 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) 2.02 3.97 -16.36 3 4 0 76 328.187 3
Mid Mid (pH 6-8) 2.02 4.83 -51.42 2 4 -1 79 327.179 3

Parameters Provided:

ring.id = 543992
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 = 543992 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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