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Analogs

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Popular Name: (6R,7R)-3-[[5-[(tert-butoxycarbonylamino)methyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-[[(2S)-2-hy (6R,7R)-3-[[5-[(tert-butoxycarbo…

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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) 0.77 4.93 -64.58 3 12 -1 174 598.73 11 ↓
Hi High (pH 8-9.5) 0.77 5.64 -124.78 2 12 -2 177 597.722 11 ↓

Analogs

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Popular Name: (6S,7R)-3-[[5-[(tert-butoxycarbonylamino)methyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-[[(2S)-2-hy (6S,7R)-3-[[5-[(tert-butoxycarbo…

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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) 0.77 4.68 -65.61 3 12 -1 174 598.73 11 ↓
Hi High (pH 8-9.5) 0.77 5.39 -124.15 2 12 -2 177 597.722 11 ↓

Analogs

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Popular Name: (6R,7S)-3-[[5-[(tert-butoxycarbonylamino)methyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-[[(2S)-2-hy (6R,7S)-3-[[5-[(tert-butoxycarbo…

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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) 0.77 4.69 -67.17 3 12 -1 174 598.73 11 ↓
Hi High (pH 8-9.5) 0.77 5.4 -124.27 2 12 -2 177 597.722 11 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-3-[[5-[(tert-butoxycarbonylamino)methyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-[[(2S)-2-hy (6S,7S)-3-[[5-[(tert-butoxycarbo…

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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) 0.77 4.92 -65.31 3 12 -1 174 598.73 11 ↓
Hi High (pH 8-9.5) 0.77 5.63 -122.46 2 12 -2 177 597.722 11 ↓

Analogs

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Popular Name: (6R,7S)-8-oxo-3-[[5-[(sulfomethylamino)methyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-[[2-(2-thieny (6R,7S)-8-oxo-3-[[5-[(sulfomethy…

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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) -2.21 2.48 -104.8 3 12 -1 189 576.705 11 ↓
Mid Mid (pH 6-8) -2.21 0.99 -122.4 2 12 -2 185 575.697 11 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-8-oxo-3-[[5-[(sulfomethylamino)methyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-[[2-(2-thieny (6R,7R)-8-oxo-3-[[5-[(sulfomethy…

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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) -2.21 2.7 -102.23 3 12 -1 189 576.705 11 ↓
Mid Mid (pH 6-8) -2.21 1.22 -119.4 2 12 -2 185 575.697 11 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-8-oxo-3-[[5-[(sulfomethylamino)methyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-[[2-(2-thieny (6S,7S)-8-oxo-3-[[5-[(sulfomethy…

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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) -2.21 2.7 -103.47 3 12 -1 189 576.705 11 ↓
Mid Mid (pH 6-8) -2.21 1.21 -120.7 2 12 -2 185 575.697 11 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-8-oxo-3-[[5-[(sulfomethylamino)methyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-[[2-(2-thieny (6S,7R)-8-oxo-3-[[5-[(sulfomethy…

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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) -2.21 2.48 -103.25 3 12 -1 189 576.705 11 ↓
Mid Mid (pH 6-8) -2.21 1 -120.49 2 12 -2 185 575.697 11 ↓

Analogs

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Popular Name: (6R,7S)-3-[[5-(2-aminoethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-7-[[2-(2-thienyl)acetyl]ami (6R,7S)-3-[[5-(2-aminoethyl)-1,3…

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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) 0.15 5.11 -102.56 4 9 0 143 497.649 9 ↓
Hi High (pH 8-9.5) 0.15 4.72 -69.33 3 9 -1 141 496.641 9 ↓

Analogs

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Popular Name: (6R,7R)-3-[[5-(2-aminoethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-7-[[2-(2-thienyl)acetyl]ami (6R,7R)-3-[[5-(2-aminoethyl)-1,3…

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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) 0.15 5.33 -99.97 4 9 0 143 497.649 9 ↓
Hi High (pH 8-9.5) 0.15 4.94 -66.75 3 9 -1 141 496.641 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-3-[[5-(2-aminoethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-7-[[2-(2-thienyl)acetyl]ami (6S,7S)-3-[[5-(2-aminoethyl)-1,3…

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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) 0.15 5.33 -101.06 4 9 0 143 497.649 9 ↓
Hi High (pH 8-9.5) 0.15 4.94 -67.96 3 9 -1 141 496.641 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-3-[[5-(2-aminoethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-7-[[2-(2-thienyl)acetyl]ami (6S,7R)-3-[[5-(2-aminoethyl)-1,3…

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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) 0.15 5.11 -100.8 4 9 0 143 497.649 9 ↓
Hi High (pH 8-9.5) 0.15 4.72 -67.97 3 9 -1 141 496.641 9 ↓

Analogs

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Popular Name: (6R,7S)-3-[[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-[[(2R)-2-hydroxy-2-(2-thienyl)ac (6R,7S)-3-[[5-(aminomethyl)-1,3,…

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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) -0.64 2.24 -94.74 5 10 0 163 499.621 8 ↓
Hi High (pH 8-9.5) -0.64 2.54 -128.05 3 10 -2 164 497.605 8 ↓
Mid Mid (pH 6-8) -0.64 1.84 -68.36 4 10 -1 162 498.613 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-3-[[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-[[(2S)-2-hydroxy-2-(2-thienyl)ac (6R,7S)-3-[[5-(aminomethyl)-1,3,…

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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) -0.64 2.24 -96.05 5 10 0 163 499.621 8 ↓
Hi High (pH 8-9.5) -0.64 2.56 -127.52 3 10 -2 164 497.605 8 ↓
Mid Mid (pH 6-8) -0.64 1.84 -69.51 4 10 -1 162 498.613 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-3-[[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-[[(2R)-2-hydroxy-2-(2-thienyl)ac (6R,7R)-3-[[5-(aminomethyl)-1,3,…

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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) -0.64 2.46 -94.62 5 10 0 163 499.621 8 ↓
Hi High (pH 8-9.5) -0.64 2.77 -126.89 3 10 -2 164 497.605 8 ↓
Mid Mid (pH 6-8) -0.64 2.07 -68.07 4 10 -1 162 498.613 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-3-[[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-[[(2S)-2-hydroxy-2-(2-thienyl)ac (6R,7R)-3-[[5-(aminomethyl)-1,3,…

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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) -0.64 2.47 -93.67 5 10 0 163 499.621 8 ↓
Hi High (pH 8-9.5) -0.64 2.78 -128.11 3 10 -2 164 497.605 8 ↓
Mid Mid (pH 6-8) -0.64 2.07 -67.25 4 10 -1 162 498.613 8 ↓

Parameters Provided:

ring.id = 197311
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 = 197311 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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