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) 2.02 3.97 -6.7 1 4 0 55 267.741 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) 2.02 3.97 -6.7 1 4 0 55 267.741 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) 1.20 3.38 -33.48 3 5 1 68 263.346 4
Mid Mid (pH 6-8) 1.20 3.22 -8.77 2 5 0 67 262.338 4
Lo Low (pH 4.5-6) 1.20 3.44 -31.73 3 5 1 68 263.346 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) 1.20 3.38 -33.44 3 5 1 68 263.346 4
Mid Mid (pH 6-8) 1.20 3.21 -8.77 2 5 0 67 262.338 4
Lo Low (pH 4.5-6) 1.20 3.43 -31.76 3 5 1 68 263.346 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) 1.57 4.19 -32.87 3 5 1 68 277.373 5
Mid Mid (pH 6-8) 1.57 4.03 -8.16 2 5 0 67 276.365 5
Lo Low (pH 4.5-6) 1.57 4.26 -31.39 3 5 1 68 277.373 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) 1.57 4.19 -32.85 3 5 1 68 277.373 5
Mid Mid (pH 6-8) 1.57 4.03 -8.16 2 5 0 67 276.365 5
Lo Low (pH 4.5-6) 1.57 4.26 -31.4 3 5 1 68 277.373 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) 2.07 4.95 -33.13 3 5 1 68 291.4 6
Mid Mid (pH 6-8) 2.07 4.78 -7.84 2 5 0 67 290.392 6
Lo Low (pH 4.5-6) 2.07 5 -31.56 3 5 1 68 291.4 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) 2.07 4.95 -33.17 3 5 1 68 291.4 6
Mid Mid (pH 6-8) 2.07 4.78 -7.86 2 5 0 67 290.392 6
Lo Low (pH 4.5-6) 2.07 5 -31.57 3 5 1 68 291.4 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) 0.82 2.47 -35.95 4 5 1 82 249.319 3
Mid Mid (pH 6-8) 0.82 2.3 -9.09 3 5 0 81 248.311 3
Lo Low (pH 4.5-6) 0.82 2.53 -33.38 4 5 1 82 249.319 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) 0.82 2.47 -35.95 4 5 1 82 249.319 3
Mid Mid (pH 6-8) 0.82 2.3 -9.06 3 5 0 81 248.311 3
Lo Low (pH 4.5-6) 0.82 2.53 -33.38 4 5 1 82 249.319 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) 0.58 2.16 -10.03 4 6 0 93 263.326 4
Lo Low (pH 4.5-6) 0.58 2.39 -33.61 5 6 1 94 264.334 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) 0.58 2.16 -10.06 4 6 0 93 263.326 4
Lo Low (pH 4.5-6) 0.58 2.39 -33.71 5 6 1 94 264.334 4

Parameters Provided:

ring.id = 212065
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 = 212065 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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