UCSF
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Analogs

17056291
17056291
17056294
17056294

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Popular Name: 3-[(3S,5R,8R,9S,10R,13R,14R,17R)-10-[(E)-2,2-dimethoxyethyliminomethyl]-3,5,14-trihydroxy-13-methyl- 3-[(3S,5R,8R,9S,10R,13R,14R,17R)…

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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) 0.79 2.15 -13.74 3 8 0 118 491.625 6 ↓

Analogs

17056291
17056291
17056294
17056294

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(3S,5R,8S,9S,10R,13R,14S,17R)-10-[(E)-2,2-dimethoxyethyliminomethyl]-3,5,14-trihydroxy-13-methyl- 3-[(3S,5R,8S,9S,10R,13R,14S,17R)…

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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) 0.79 2.77 -14.37 3 8 0 118 491.625 6 ↓

Analogs

17056291
17056291
17056294
17056294

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(3S,5R,8R,9S,10R,13R,14S,17R)-10-[(E)-2,2-dimethoxyethyliminomethyl]-3,5,14-trihydroxy-13-methyl- 3-[(3S,5R,8R,9S,10R,13R,14S,17R)…

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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) 0.79 2.63 -14.95 3 8 0 118 491.625 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(3S,5S,8S,9S,10R,13R,14S,17R)-3,5,14-trihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodec 4-[(3S,5S,8S,9S,10R,13R,14S,17R)…

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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) 1.53 3.47 -12.11 3 5 0 87 390.52 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R,5R,8R,9S,10R,13S,14S,16S,17R)-16-acetoxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2 [(3R,5R,8R,9S,10R,13S,14S,16S,17…

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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) 2.97 11.68 -16.37 1 7 0 99 474.594 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S,5R,8R,9S,10R,13S,14S,16S,17R)-16-acetoxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2 [(3S,5R,8R,9S,10R,13S,14S,16S,17…

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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) 2.97 11.68 -16.27 1 7 0 99 474.594 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R,5R,8R,9S,10S,13S,14S,16S,17R)-16-acetoxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2 [(3R,5R,8R,9S,10S,13S,14S,16S,17…

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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) 2.97 11.58 -16.7 1 7 0 99 474.594 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S,5R,8R,9S,10S,13S,14S,16S,17R)-16-acetoxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2 [(3S,5R,8R,9S,10S,13S,14S,16S,17…

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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) 2.97 11.55 -16.44 1 7 0 99 474.594 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S,5R,8S,9R,10R,13S,14R,17R)-5,14-dihydroxy-13-methyl-10-(nitrooxymethyl)-17-(5-oxo-2H-furan-3-yl) [(3S,5R,8S,9R,10R,13S,14R,17R)-5…

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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) 2.88 9.62 -14.9 2 12 0 177 496.513 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S,5R,8S,9R,10R,13R,14R,17R)-5,14-dihydroxy-13-methyl-10-(nitrooxymethyl)-17-(5-oxo-2H-furan-3-yl) [(3S,5R,8S,9R,10R,13R,14R,17R)-5…

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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) 2.88 9.39 -14.17 2 12 0 177 496.513 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R,5S,8R,9R,10R,13R,14S,17S)-5,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9, [(3R,5S,8R,9R,10R,13R,14S,17S)-5…

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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) 2.23 6.57 -14.51 2 6 0 93 432.557 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S,5S,8R,9R,10R,13R,14S,17S)-5,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9, [(3S,5S,8R,9R,10R,13R,14S,17S)-5…

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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) 2.23 7.23 -15.18 2 6 0 93 432.557 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R,5S,8R,9R,10S,13R,14S,17S)-5,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9, [(3R,5S,8R,9R,10S,13R,14S,17S)-5…

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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) 2.23 7.34 -15.41 2 6 0 93 432.557 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S,5S,8R,9R,10S,13R,14S,17S)-5,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9, [(3S,5S,8R,9R,10S,13R,14S,17S)-5…

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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) 2.23 7.98 -14.6 2 6 0 93 432.557 3 ↓

Analogs

3881934
3881934

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Popular Name: 3-[(3S,5S,8R,9S,10R,13R,14S,17S)-3,5,14-trihydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12, 3-[(3S,5S,8R,9S,10R,13R,14S,17S)…

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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) 0.35 1.91 -13.07 4 6 0 107 406.519 2 ↓

Parameters Provided:

ring.id = 99439
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 = 99439 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=99439&filter.purchasability=annotated

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