UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

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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) 0.36 4.39 -46.71 2 4 1 54 211.285 4
Mid Mid (pH 6-8) 0.36 3.31 -8.06 1 4 0 49 210.277 4
Mid Mid (pH 6-8) 0.36 3.29 -6.45 1 4 0 49 210.277 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) 0.36 4.36 -47.08 2 4 1 54 211.285 4
Mid Mid (pH 6-8) 0.36 3.49 -8.77 1 4 0 49 210.277 4
Mid Mid (pH 6-8) 0.36 3.48 -6.5 1 4 0 49 210.277 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) 0.74 5.28 -46.27 2 4 1 54 225.312 5
Hi High (pH 8-9.5) 0.74 4.38 -8.48 1 4 0 49 224.304 5
Hi High (pH 8-9.5) 0.74 4.39 -6.47 1 4 0 49 224.304 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) 0.74 5.46 -47.56 2 4 1 54 225.312 5
Hi High (pH 8-9.5) 0.74 4.31 -7.59 1 4 0 49 224.304 5
Hi High (pH 8-9.5) 0.74 4.33 -6.27 1 4 0 49 224.304 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) 0.12 2.09 -47.18 3 4 1 63 197.258 4
Mid Mid (pH 6-8) 0.30 -0.5 -40.07 2 4 0 69 196.25 4
Mid Mid (pH 6-8) 0.30 -0.46 -41.49 2 4 0 69 196.25 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) 0.12 2.07 -47.68 3 4 1 63 197.258 4
Mid Mid (pH 6-8) 0.30 -0.38 -41.97 2 4 0 69 196.25 4
Mid Mid (pH 6-8) 0.30 -0.46 -40.25 2 4 0 69 196.25 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) 0.90 5.01 -47.48 2 4 1 54 225.312 5
Hi High (pH 8-9.5) 0.90 4.12 -7.72 1 4 0 49 224.304 5
Hi High (pH 8-9.5) 0.90 3.91 -6 1 4 0 49 224.304 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) 0.90 4.84 -46.59 2 4 1 54 225.312 5
Hi High (pH 8-9.5) 0.90 3.99 -8.19 1 4 0 49 224.304 5
Hi High (pH 8-9.5) 0.90 3.85 -5.69 1 4 0 49 224.304 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) 0.65 2.71 -48 3 4 1 63 211.285 5
Mid Mid (pH 6-8) 0.84 0.01 -40.73 2 4 0 69 210.277 5
Mid Mid (pH 6-8) 0.84 0.17 -41.54 2 4 0 69 210.277 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) 0.65 2.55 -47.17 3 4 1 63 211.285 5
Mid Mid (pH 6-8) 0.84 0.16 -41.56 2 4 0 69 210.277 5
Mid Mid (pH 6-8) 0.84 -0 -41.9 2 4 0 69 210.277 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) 1.24 6.15 -46.41 2 4 1 54 239.339 6
Hi High (pH 8-9.5) 1.24 5.14 -8.36 1 4 0 49 238.331 6
Hi High (pH 8-9.5) 1.24 5.15 -6.35 1 4 0 49 238.331 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) 1.24 6.1 -46.78 2 4 1 54 239.339 6
Hi High (pH 8-9.5) 1.24 5.07 -7.45 1 4 0 49 238.331 6
Hi High (pH 8-9.5) 1.24 5.05 -6.04 1 4 0 49 238.331 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) 1.57 7.01 -45.62 2 4 1 54 253.366 6
Hi High (pH 8-9.5) 1.57 6.01 -7.7 1 4 0 49 252.358 6
Hi High (pH 8-9.5) 1.57 6.01 -5.78 1 4 0 49 252.358 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) 1.57 7.01 -45.5 2 4 1 54 253.366 6
Hi High (pH 8-9.5) 1.57 6.01 -7.67 1 4 0 49 252.358 6
Hi High (pH 8-9.5) 1.57 6.01 -5.83 1 4 0 49 252.358 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) 2.10 8.09 -45.45 2 4 1 54 267.393 7
Hi High (pH 8-9.5) 2.10 7.08 -7.38 1 4 0 49 266.385 7
Hi High (pH 8-9.5) 2.10 7.09 -5.58 1 4 0 49 266.385 7

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) 2.10 8.04 -45.89 2 4 1 54 267.393 7
Hi High (pH 8-9.5) 2.10 7.01 -6.6 1 4 0 49 266.385 7
Hi High (pH 8-9.5) 2.10 7 -5.21 1 4 0 49 266.385 7

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) 1.03 5.94 -45.79 2 4 1 54 239.339 5
Hi High (pH 8-9.5) 1.03 4.84 -5.79 1 4 0 49 238.331 5
Hi High (pH 8-9.5) 1.03 4.86 -7.41 1 4 0 49 238.331 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) 1.03 5.91 -46.09 2 4 1 54 239.339 5
Hi High (pH 8-9.5) 1.03 5.03 -5.87 1 4 0 49 238.331 5
Hi High (pH 8-9.5) 1.03 4.92 -7.96 1 4 0 49 238.331 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) 1.77 6.31 -44.23 2 4 1 54 253.366 7
Hi High (pH 8-9.5) 1.77 5.74 -7.89 1 4 0 49 252.358 7
Hi High (pH 8-9.5) 1.77 5.68 -5.47 1 4 0 49 252.358 7

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) 1.77 6.51 -46.38 2 4 1 54 253.366 7
Hi High (pH 8-9.5) 1.77 5.63 -7.36 1 4 0 49 252.358 7
Hi High (pH 8-9.5) 1.77 5.71 -5.65 1 4 0 49 252.358 7

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) 2.10 7.17 -43.6 2 4 1 54 267.393 7
Hi High (pH 8-9.5) 2.10 6.61 -7.18 1 4 0 49 266.385 7
Hi High (pH 8-9.5) 2.10 6.55 -4.94 1 4 0 49 266.385 7

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) 2.10 7.17 -43.46 2 4 1 54 267.393 7
Hi High (pH 8-9.5) 2.10 6.6 -7.29 1 4 0 49 266.385 7
Hi High (pH 8-9.5) 2.10 6.55 -4.99 1 4 0 49 266.385 7

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) 2.64 8.69 -46.23 2 4 1 54 281.42 8
Hi High (pH 8-9.5) 2.64 7.6 -4.7 1 4 0 49 280.412 8
Hi High (pH 8-9.5) 2.64 7.8 -6.36 1 4 0 49 280.412 8

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) 2.64 8.52 -45.27 2 4 1 54 281.42 8
Hi High (pH 8-9.5) 2.64 7.53 -4.53 1 4 0 49 280.412 8
Hi High (pH 8-9.5) 2.64 7.78 -6.92 1 4 0 49 280.412 8

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 6.4 -43.38 2 4 1 54 253.366 6
Hi High (pH 8-9.5) 1.57 5.67 -7.05 1 4 0 49 252.358 6
Hi High (pH 8-9.5) 1.57 5.46 -5.29 1 4 0 49 252.358 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) 1.57 6.54 -46.47 2 4 1 54 253.366 6
Hi High (pH 8-9.5) 1.57 5.55 -7.49 1 4 0 49 252.358 6
Hi High (pH 8-9.5) 1.57 5.4 -5.04 1 4 0 49 252.358 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) 1.27 5.84 -43.83 2 4 1 54 239.339 6
Hi High (pH 8-9.5) 1.27 5.1 -7.47 1 4 0 49 238.331 6
Hi High (pH 8-9.5) 1.27 4.9 -5.73 1 4 0 49 238.331 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) 1.27 5.98 -47.02 2 4 1 54 239.339 6
Hi High (pH 8-9.5) 1.27 4.99 -7.91 1 4 0 49 238.331 6
Hi High (pH 8-9.5) 1.27 4.83 -5.47 1 4 0 49 238.331 6

Parameters Provided:

ring.id = 385635
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 = 385635 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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