UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3S)-1-[2-(cyclopropylmethylamino)acetyl]-3-methyl-pyrrolidine-3-carboxylic (3S)-1-[2-(cyclopropylmethylamin…

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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) -0.04 5.68 -73.64 2 5 0 77 240.303 5 ↓
Hi High (pH 8-9.5) -0.04 4.3 -51.31 1 5 -1 72 239.295 5 ↓

Analogs

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Popular Name: (3R)-1-[2-(cyclopropylmethylamino)acetyl]-3-methyl-pyrrolidine-3-carboxylic (3R)-1-[2-(cyclopropylmethylamin…

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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) -0.04 5.74 -72.28 2 5 0 77 240.303 5 ↓
Hi High (pH 8-9.5) -0.04 4.39 -55 1 5 -1 72 239.295 5 ↓

Analogs

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Popular Name: (3S)-1-[2-(cyclopropylmethylamino)acetyl]-3-ethyl-pyrrolidine-3-carboxylic (3S)-1-[2-(cyclopropylmethylamin…

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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) 0.30 6.32 -67.98 2 5 0 77 254.33 6 ↓
Hi High (pH 8-9.5) 0.30 4.97 -46.13 1 5 -1 72 253.322 6 ↓

Analogs

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Popular Name: (3R)-1-[2-(cyclopropylmethylamino)acetyl]-3-ethyl-pyrrolidine-3-carboxylic (3R)-1-[2-(cyclopropylmethylamin…

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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) 0.30 6.24 -71.14 2 5 0 77 254.33 6 ↓
Hi High (pH 8-9.5) 0.30 4.88 -54.21 1 5 -1 72 253.322 6 ↓

Analogs

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Popular Name: (3S)-1-[2-(cyclopropylmethylamino)acetyl]-3-propyl-pyrrolidine-3-carboxylic (3S)-1-[2-(cyclopropylmethylamin…

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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) 0.85 7.09 -68.1 2 5 0 77 268.357 7 ↓
Hi High (pH 8-9.5) 0.85 5.73 -46.44 1 5 -1 72 267.349 7 ↓

Analogs

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Popular Name: (3R)-1-[2-(cyclopropylmethylamino)acetyl]-3-propyl-pyrrolidine-3-carboxylic (3R)-1-[2-(cyclopropylmethylamin…

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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) 0.85 6.99 -71.34 2 5 0 77 268.357 7 ↓
Hi High (pH 8-9.5) 0.85 5.63 -54.58 1 5 -1 72 267.349 7 ↓

Analogs

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Popular Name: 2-(cyclopropylmethylamino)-1-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]ethanone 2-(cyclopropylmethylamino)-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) 0.12 5.85 -91.89 3 4 2 41 227.352 5 ↓
Hi High (pH 8-9.5) 0.12 4.49 -41.76 2 4 1 37 226.344 5 ↓

Analogs

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Popular Name: 2-(cyclopropylmethylamino)-1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]ethanone 2-(cyclopropylmethylamino)-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) 0.12 5.85 -91.89 3 4 2 41 227.352 5 ↓
Hi High (pH 8-9.5) 0.12 4.49 -41.68 2 4 1 37 226.344 5 ↓

Analogs

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Popular Name: 2-(cyclopropylmethylamino)-1-[(3R)-3-(diethylamino)pyrrolidin-1-yl]ethanone 2-(cyclopropylmethylamino)-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) 0.87 6.9 -91.01 3 4 2 41 255.406 7 ↓
Hi High (pH 8-9.5) 0.87 5.52 -39.61 2 4 1 37 254.398 7 ↓

Analogs

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Popular Name: 2-(cyclopropylmethylamino)-1-[(3S)-3-(diethylamino)pyrrolidin-1-yl]ethanone 2-(cyclopropylmethylamino)-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) 0.87 6.89 -91.12 3 4 2 41 255.406 7 ↓
Hi High (pH 8-9.5) 0.87 5.49 -39.68 2 4 1 37 254.398 7 ↓

Analogs

42008730
42008730
42008734
42008734
48572360
48572360
48572363
48572363
48783183
48783183

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Popular Name: (2S)-1-[2-(cyclopropylmethylamino)acetyl]-N-methyl-pyrrolidine-2-carboxamide (2S)-1-[2-(cyclopropylmethylamin…

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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) -0.54 3.93 -44.37 3 5 1 66 240.327 5 ↓
Hi High (pH 8-9.5) -0.54 2.56 -16.88 2 5 0 61 239.319 5 ↓

Analogs

42008730
42008730
42008734
42008734
48572360
48572360
48572363
48572363
48783183
48783183

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[2-(cyclopropylmethylamino)acetyl]-N-methyl-pyrrolidine-2-carboxamide (2R)-1-[2-(cyclopropylmethylamin…

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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) -0.54 4.2 -44.4 3 5 1 66 240.327 5 ↓
Hi High (pH 8-9.5) -0.54 2.84 -16.12 2 5 0 61 239.319 5 ↓

Analogs

42434936
42434936
42434937
42434937
44651480
44651480
44651481
44651481
50113890
50113890

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Popular Name: 2-(cyclopropylmethylamino)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone 2-(cyclopropylmethylamino)-1-[(2…

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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) -0.27 2.25 -40.34 3 4 1 57 213.301 5 ↓
Hi High (pH 8-9.5) -0.27 0.88 -7.92 2 4 0 53 212.293 5 ↓

Analogs

42434936
42434936
42434937
42434937
44651480
44651480
44651481
44651481
50113890
50113890

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(cyclopropylmethylamino)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone 2-(cyclopropylmethylamino)-1-[(2…

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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) -0.27 2.25 -40.35 3 4 1 57 213.301 5 ↓
Hi High (pH 8-9.5) -0.27 0.88 -7.96 2 4 0 53 212.293 5 ↓

Parameters Provided:

ring.id = 308027
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 = 308027 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=308027&filter.purchasability=annotated

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