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) 1.80 6.01 -51.28 1 6 -1 91 344.35 2
Mid Mid (pH 6-8) 2.25 4.61 -141 0 6 -2 94 343.342 2
Mid Mid (pH 6-8) 2.25 3.96 -140.12 0 6 -2 94 343.342 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) 2.48 6.53 -47.56 1 6 -1 91 378.795 2
Mid Mid (pH 6-8) 2.93 4.48 -132.57 0 6 -2 94 377.787 2
Mid Mid (pH 6-8) 2.93 5.12 -134.13 0 6 -2 94 377.787 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) 3.08 6.98 -46.02 1 6 -1 91 413.24 2
Mid Mid (pH 6-8) 3.54 4.91 -129.16 0 6 -2 94 412.232 2
Mid Mid (pH 6-8) 3.54 5.55 -130.58 0 6 -2 94 412.232 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) 1.71 6.55 -56.79 1 9 -1 137 389.347 3
Mid Mid (pH 6-8) 2.17 4.79 -148.16 0 9 -2 140 388.339 3
Mid Mid (pH 6-8) 2.17 4.17 -149.33 0 9 -2 140 388.339 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) 1.76 6.74 -45.73 1 9 -1 137 389.347 3
Mid Mid (pH 6-8) 2.21 4.94 -127.61 0 9 -2 140 388.339 3
Mid Mid (pH 6-8) 2.21 4.32 -121.75 0 9 -2 140 388.339 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) 1.32 3.2 -51.4 2 7 -1 111 360.349 2
Mid Mid (pH 6-8) 1.78 1.74 -140.53 1 7 -2 114 359.341 2
Mid Mid (pH 6-8) 1.78 1.06 -137.78 1 7 -2 114 359.341 2

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) 1.74 3.25 -51.99 2 7 -1 111 360.349 2
Hi High (pH 8-9.5) 2.20 2.57 -238.66 0 7 -3 117 358.333 2
Hi High (pH 8-9.5) 1.74 4.88 -118.1 1 7 -2 114 359.341 2

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) 1.29 3.16 -50.91 2 7 -1 111 360.349 2
Hi High (pH 8-9.5) 1.30 4.77 -120.27 1 7 -2 114 359.341 2
Mid Mid (pH 6-8) 1.75 1.11 -138.22 1 7 -2 114 359.341 2

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) 1.43 5.18 -50.42 1 9 -1 119 434.428 5
Mid Mid (pH 6-8) 1.89 2.59 -129.49 0 9 -2 122 433.42 5
Mid Mid (pH 6-8) 1.89 3.77 -136.25 0 9 -2 122 433.42 5

Parameters Provided:

ring.id = 137208
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 = 137208 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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