UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

30847138
30847138
30847142
30847142

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Popular Name: (2R)-1-(1-ethylbenzotriazole-5-carbonyl)pyrrolidine-2-carboxylic (2R)-1-(1-ethylbenzotriazole-5-c…

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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) -1.15 5.75 -61.25 0 7 -1 91 287.299 3 ↓

Analogs

30847138
30847138
30847142
30847142

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Popular Name: (2S)-1-(1-ethylbenzotriazole-5-carbonyl)pyrrolidine-2-carboxylic (2S)-1-(1-ethylbenzotriazole-5-c…

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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) -1.15 6.05 -61.24 0 7 -1 91 287.299 3 ↓

Analogs

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Popular Name: (3S)-1-(1H-benzotriazole-5-carbonyl)-3-methyl-pyrrolidine-3-carboxylic (3S)-1-(1H-benzotriazole-5-carbo…

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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 3.69 -51.82 1 7 -1 102 273.272 2 ↓
Hi High (pH 8-9.5) 0.22 3.76 -87.93 0 7 -2 100 272.264 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(1H-benzotriazole-5-carbonyl)-3-methyl-pyrrolidine-3-carboxylic (3R)-1-(1H-benzotriazole-5-carbo…

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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 3.78 -51.37 1 7 -1 102 273.272 2 ↓
Hi High (pH 8-9.5) 0.22 3.88 -98.4 0 7 -2 100 272.264 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(1H-benzotriazole-5-carbonyl)-3-ethyl-pyrrolidine-3-carboxylic (3S)-1-(1H-benzotriazole-5-carbo…

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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) 0.56 4.23 -47.45 1 7 -1 102 287.299 3 ↓
Hi High (pH 8-9.5) 0.56 4.34 -90.31 0 7 -2 100 286.291 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(1H-benzotriazole-5-carbonyl)-3-ethyl-pyrrolidine-3-carboxylic (3R)-1-(1H-benzotriazole-5-carbo…

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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) 0.56 4.27 -50.78 1 7 -1 102 287.299 3 ↓
Hi High (pH 8-9.5) 0.56 4.38 -97.98 0 7 -2 100 286.291 3 ↓

Analogs

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Popular Name: (2S,4S)-4-amino-N-isopropyl-1-(1-methylbenzotriazole-5-carbonyl)pyrrolidine-2-carboxamide (2S,4S)-4-amino-N-isopropyl-1-(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) -0.94 1.26 -67.3 4 8 1 108 331.4 3 ↓
Hi High (pH 8-9.5) -0.94 0.99 -17.95 3 8 0 106 330.392 3 ↓

Analogs

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Popular Name: 2-[(2R)-1-(1H-benzotriazole-5-carbonyl)pyrrolidin-2-yl]acetic 2-[(2R)-1-(1H-benzotriazole-5-ca…

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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) 0.14 5.26 -72.61 1 7 -1 102 273.272 3 ↓
Hi High (pH 8-9.5) 0.14 5.14 -118.03 0 7 -2 100 272.264 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2S)-1-(1H-benzotriazole-5-carbonyl)pyrrolidin-2-yl]acetic 2-[(2S)-1-(1H-benzotriazole-5-ca…

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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) 0.14 5.34 -73.74 1 7 -1 102 273.272 3 ↓
Hi High (pH 8-9.5) 0.14 5.2 -117.84 0 7 -2 100 272.264 3 ↓

Analogs

42434204
42434204

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Popular Name: 1H-benzotriazol-5-yl-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone 1H-benzotriazol-5-yl-[(2R)-2-(hy…

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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) -0.01 0.25 -10.31 2 6 0 82 246.27 2 ↓
Hi High (pH 8-9.5) -0.01 0.12 -40.46 1 6 -1 80 245.262 2 ↓

Analogs

42434203
42434203

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Popular Name: 1H-benzotriazol-5-yl-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone 1H-benzotriazol-5-yl-[(2S)-2-(hy…

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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) -0.01 0.25 -10.36 2 6 0 82 246.27 2 ↓
Hi High (pH 8-9.5) -0.01 0.13 -43.6 1 6 -1 80 245.262 2 ↓

Parameters Provided:

ring.id = 127600
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 = 127600 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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