UCSF
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Analogs

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Popular Name: (2R,3S)-3-(hydroxymethyl)-1-(4-methoxyphenyl)sulfonyl-2,3,4,7-tetrahydroazepine-2-carboxylic (2R,3S)-3-(hydroxymethyl)-1-(4-m…

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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) -0.53 2.19 -53.92 1 7 -1 107 340.377 5 ↓

Analogs

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Popular Name: (2R,3R)-3-(hydroxymethyl)-1-(4-methoxyphenyl)sulfonyl-2,3,4,7-tetrahydroazepine-2-carboxylic (2R,3R)-3-(hydroxymethyl)-1-(4-m…

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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) -0.53 2.31 -55.42 1 7 -1 107 340.377 5 ↓

Analogs

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Popular Name: [(2R,3S)-2-(hydroxycarbamoyl)-1-(4-methoxyphenyl)sulfonyl-2,3,4,7-tetrahydroazepin-3-yl]carbamic [(2R,3S)-2-(hydroxycarbamoyl)-1-…

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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) 1.54 1.6 -67.97 3 10 -1 148 384.39 5 ↓
Hi High (pH 8-9.5) 1.54 2.84 -132.98 2 10 -2 151 383.382 5 ↓
Hi High (pH 8-9.5) 1.73 0.47 -132.97 2 10 -2 154 383.382 5 ↓

Analogs

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Popular Name: [(2R,3R)-2-(hydroxycarbamoyl)-1-(4-methoxyphenyl)sulfonyl-2,3,4,7-tetrahydroazepin-3-yl]carbamic [(2R,3R)-2-(hydroxycarbamoyl)-1-…

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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) 1.54 -0.07 -65.8 3 10 -1 148 384.39 5 ↓
Hi High (pH 8-9.5) 1.73 -1.34 -132.39 2 10 -2 154 383.382 5 ↓
Hi High (pH 8-9.5) 1.54 1.17 -134 2 10 -2 151 383.382 5 ↓

Analogs

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Popular Name: (2S,3R)-3-(acetoxymethyl)-1-(4-methoxyphenyl)sulfonyl-2,3,4,7-tetrahydroazepine-2-carboxylic (2S,3R)-3-(acetoxymethyl)-1-(4-m…

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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) 0.18 6.35 -60.72 0 8 -1 113 382.414 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-3-(acetoxymethyl)-1-(4-methoxyphenyl)sulfonyl-2,3,4,7-tetrahydroazepine-2-carboxylic (2S,3S)-3-(acetoxymethyl)-1-(4-m…

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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) 0.18 6.56 -61.74 0 8 -1 113 382.414 7 ↓

Parameters Provided:

ring.id = 197995
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 = 197995 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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