UCSF
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Analogs

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Popular Name: (2R)-1-[(2R,3R)-3-acetamido-4-oxo-azetidine-2-carbonyl]-1-[(2R)-2-amino-3-(1H-imidazol-5-yl)propanoy (2R)-1-[(2R,3R)-3-acetamido-4-ox…

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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) -5.52 -5.54 -56.71 6 12 0 196 405.415 6 ↓
Hi High (pH 8-9.5) -5.45 -6.51 -65.6 5 12 -1 200 404.407 6 ↓
Mid Mid (pH 6-8) -5.52 -4.91 -94.31 7 12 1 198 406.423 6 ↓

Analogs

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Popular Name: (2R)-1-[(2R,3S)-3-acetamido-4-oxo-azetidine-2-carbonyl]-1-[(2R)-2-amino-3-(1H-imidazol-5-yl)propanoy (2R)-1-[(2R,3S)-3-acetamido-4-ox…

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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) -5.52 -6.76 -59.95 6 12 0 196 405.415 6 ↓
Hi High (pH 8-9.5) -5.45 -7.93 -82.43 5 12 -1 200 404.407 6 ↓
Mid Mid (pH 6-8) -5.52 -6.17 -93.64 7 12 1 198 406.423 6 ↓

Analogs

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Popular Name: (2R)-1-[(2S,3R)-3-acetamido-4-oxo-azetidine-2-carbonyl]-1-[(2R)-2-amino-3-(1H-imidazol-5-yl)propanoy (2R)-1-[(2S,3R)-3-acetamido-4-ox…

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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) -5.52 -6.54 -42.65 6 12 0 196 405.415 6 ↓
Hi High (pH 8-9.5) -5.45 -7.76 -53.26 5 12 -1 200 404.407 6 ↓
Mid Mid (pH 6-8) -5.52 -6 -75.49 7 12 1 198 406.423 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[(2S,3S)-3-acetamido-4-oxo-azetidine-2-carbonyl]-1-[(2R)-2-amino-3-(1H-imidazol-5-yl)propanoy (2R)-1-[(2S,3S)-3-acetamido-4-ox…

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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) -5.52 -6.81 -47.99 6 12 0 196 405.415 6 ↓
Hi High (pH 8-9.5) -5.45 -6.71 -78.59 5 12 -1 200 404.407 6 ↓
Mid Mid (pH 6-8) -5.52 -6.19 -86.91 7 12 1 198 406.423 6 ↓

Analogs

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Popular Name: (2R)-1-[(2R)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-1-[(2S,3R)-3-methylsulfanyl-4-oxo-azetidine-2-ca (2R)-1-[(2R)-2-amino-3-(1H-imida…

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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) -5.17 -3.6 -48.17 5 10 0 167 394.457 6 ↓
Hi High (pH 8-9.5) -5.06 -5.04 -64.9 4 10 -1 171 393.449 6 ↓
Mid Mid (pH 6-8) -5.17 -3.08 -88.01 6 10 1 169 395.465 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[(2R)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-1-[(2S,3S)-3-methylsulfanyl-4-oxo-azetidine-2-ca (2R)-1-[(2R)-2-amino-3-(1H-imida…

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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) -5.17 -3.78 -57.43 5 10 0 167 394.457 6 ↓
Hi High (pH 8-9.5) -5.06 -5.59 -82.02 4 10 -1 171 393.449 6 ↓
Mid Mid (pH 6-8) -5.17 -3.27 -94.07 6 10 1 169 395.465 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[(2R)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-1-[(2R,3R)-3-methylsulfanyl-4-oxo-azetidine-2-ca (2R)-1-[(2R)-2-amino-3-(1H-imida…

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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) -5.17 -3.63 -38.19 5 10 0 167 394.457 6 ↓
Hi High (pH 8-9.5) -5.06 -5.26 -49.67 4 10 -1 171 393.449 6 ↓
Mid Mid (pH 6-8) -5.17 -3.12 -67.55 6 10 1 169 395.465 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[(2R)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-1-[(2R,3S)-3-methylsulfanyl-4-oxo-azetidine-2-ca (2R)-1-[(2R)-2-amino-3-(1H-imida…

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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) -5.17 -3.74 -46.4 5 10 0 167 394.457 6 ↓
Hi High (pH 8-9.5) -5.06 -5.27 -58.21 4 10 -1 171 393.449 6 ↓
Mid Mid (pH 6-8) -5.17 -3.23 -83.93 6 10 1 169 395.465 6 ↓

Analogs

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Popular Name: (2R)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-1-[(2S,3S)-3-azido-4-oxo-azetidine-2-carbonyl]py (2R)-1-[(2S)-2-amino-3-(1H-imida…

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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) -5.11 -8.2 -45.57 5 13 0 217 389.376 6 ↓
Hi High (pH 8-9.5) -5.00 -9.7 -77.09 4 13 -1 221 388.368 6 ↓
Mid Mid (pH 6-8) -5.17 -5.21 -44.53 6 13 1 211 390.384 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[(2R)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-1-[(2S,3S)-3-azido-4-oxo-azetidine-2-carbonyl]py (2R)-1-[(2R)-2-amino-3-(1H-imida…

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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) -5.11 -7.25 -39.86 5 13 0 217 389.376 6 ↓
Hi High (pH 8-9.5) -5.00 -8.29 -52.64 4 13 -1 221 388.368 6 ↓
Mid Mid (pH 6-8) -5.17 -4.24 -44.34 6 13 1 211 390.384 6 ↓

Parameters Provided:

ring.id = 194689
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 = 194689 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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