UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-(3-furyl)-7-[[3-[(1S,3R,5R)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]phenyl]methoxy]-3H-benzo[f 4-(3-furyl)-7-[[3-[(1S,3R,5R)-3-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LOX5-1-E Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic Eukaryotes 340 0.25 Binding ≤ 10μM
Z50587-5-O Homo Sapiens (cluster #5 Of 9), Other Other 7 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
LOX5_HUMAN P09917 Arachidonate 5-lipoxygenase, Human 140 0.27 Binding ≤ 1μM
LOX5_HUMAN P09917 Arachidonate 5-lipoxygenase, Human 140 0.27 Binding ≤ 10μM
Z50587 Z50587 Homo Sapiens 180 0.26 Functional ≤ 10μM

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) 4.58 9.27 -16.12 1 7 0 87 484.504 5 ↓

Analogs

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Popular Name: [(2R,3S,4S,5S,6S)-3,4,5-triacetoxy-6-[[(1S,2S,3S,4R,5S)-3,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-2 [(2R,3S,4S,5S,6S)-3,4,5-triaceto…

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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) -1.08 4.29 -20.46 2 14 0 183 492.43 11 ↓

Analogs

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Popular Name: [(2S,3S,4S,5S,6S)-3,4,5-triacetoxy-6-[[(1S,2S,3S,4R,5S)-3,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-2 [(2S,3S,4S,5S,6S)-3,4,5-triaceto…

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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) -1.08 4 -18.47 2 14 0 183 492.43 11 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3R,4S,5S,6S)-3,4,5-triacetoxy-6-[[(1S,2S,3S,4R,5S)-3,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-2 [(2R,3R,4S,5S,6S)-3,4,5-triaceto…

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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) -1.08 4.02 -21.07 2 14 0 183 492.43 11 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,3R,4S,5S,6S)-3,4,5-triacetoxy-6-[[(1S,2S,3S,4R,5S)-3,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-2 [(2S,3R,4S,5S,6S)-3,4,5-triaceto…

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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) -1.08 4.01 -17.62 2 14 0 183 492.43 11 ↓

Analogs

38599720
38599720

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Popular Name: [(1S,2S,3S,4R,5S)-3,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] [(1S,2S,3S,4R,5S)-3,4-dihydroxy-…

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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) 0.22 -1.15 -12.18 2 7 0 102 316.331 3 ↓

Analogs

38599720
38599720

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Popular Name: [(1S,2R,3S,4R,5S)-3,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] [(1S,2R,3S,4R,5S)-3,4-dihydroxy-…

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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) 0.22 -1.24 -11.17 2 7 0 102 316.331 3 ↓

Analogs

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Popular Name: [(1S,2R,3R,4S,5R)-3-hydroxy-2-morpholino-6,8-dioxabicyclo[3.2.1]octan-4-yl] [(1S,2R,3R,4S,5R)-3-hydroxy-2-mo…

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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) 0.51 -1.2 -11.48 1 8 0 95 385.438 4 ↓
Lo Low (pH 4.5-6) 0.51 0.9 -46.05 2 8 1 96 386.446 4 ↓

Analogs

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Popular Name: [(1S,2R,3S,4S,5R)-3-hydroxy-2-morpholino-6,8-dioxabicyclo[3.2.1]octan-4-yl] [(1S,2R,3S,4S,5R)-3-hydroxy-2-mo…

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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) 0.51 0.11 -10.35 1 8 0 95 385.438 4 ↓
Lo Low (pH 4.5-6) 0.51 2.09 -46.21 2 8 1 96 386.446 4 ↓

Analogs

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Popular Name: (2R)-2-[[(1R,2R,3S,4S,5R)-2-acetamido-4-benzyloxy-7,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoic (2R)-2-[[(1R,2R,3S,4S,5R)-2-acet…

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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) 0.25 6.13 -51.39 1 8 -1 106 364.374 7 ↓

Analogs

38583074
38583074
43701844
43701844
59810896
59810896
59810901
59810901
59810905
59810905

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Popular Name: [(1S,2S,3S,4S,5R)-3-hydroxy-2-(3-morpholinopropylamino)-6,8-dioxabicyclo[3.2.1]octan-4-yl] [(1S,2S,3S,4S,5R)-3-hydroxy-2-(3…

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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) 0.57 0.69 -55.72 3 9 1 111 443.542 8 ↓
Mid Mid (pH 6-8) 0.57 2.96 -125.96 4 9 2 112 444.55 8 ↓
Mid Mid (pH 6-8) 0.57 1.79 -45.94 3 9 1 108 443.542 8 ↓

Analogs

43701844
43701844
59810896
59810896
59810901
59810901
59810905
59810905
38583072
38583072

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,2S,3S,4R,5R)-3-hydroxy-2-(3-morpholinopropylamino)-6,8-dioxabicyclo[3.2.1]octan-4-yl] [(1S,2S,3S,4R,5R)-3-hydroxy-2-(3…

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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) 0.57 1.04 -49.23 3 9 1 111 443.542 8 ↓
Mid Mid (pH 6-8) 0.57 3.31 -117.96 4 9 2 112 444.55 8 ↓
Mid Mid (pH 6-8) 0.57 2.36 -46.3 3 9 1 108 443.542 8 ↓

Analogs

59448517
59448517
1651478
1651478
4342433
4342433

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Popular Name: 1,6-Anhydro-2,3,4-tri-o-benzyl-beta-d-glucopyranose 1,6-Anhydro-2,3,4-tri-o-benzyl-b…

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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) 4.67 13.64 -8.61 0 5 0 46 432.516 9 ↓

Analogs

35636361
35636361
35636363
35636363

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Popular Name: 1,6-Anhydro-4-O-p-toluenesufonyl-b-D-glucopyranose 1,6-Anhydro-4-O-p-toluenesufonyl…

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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) 0.22 -0.92 -14.14 2 7 0 102 316.331 3 ↓

Parameters Provided:

ring.id = 9772
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 = 9772 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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