UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2R)-N-cyclopropyl-N-(2-hydroxyethyl)-1-methylsulfonyl-piperidine-2-carboxamide (2R)-N-cyclopropyl-N-(2-hydroxye…

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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 2.31 -11.57 1 6 0 78 290.385 5 ↓

Analogs

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Popular Name: (2S)-N-cyclopropyl-N-(2-hydroxyethyl)-1-methylsulfonyl-piperidine-2-carboxamide (2S)-N-cyclopropyl-N-(2-hydroxye…

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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 1.5 -9.94 1 6 0 78 290.385 5 ↓

Analogs

37809197
37809197
37809198
37809198
37809339
37809339
37809340
37809340
37809414
37809414

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-cyclopropyl-N-(2-hydroxyethyl)piperidine-2-carboxamide (2S)-N-cyclopropyl-N-(2-hydroxye…

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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) 0.08 1.8 -34.84 3 4 1 57 213.301 4 ↓
Hi High (pH 8-9.5) 0.08 0.68 -6.51 2 4 0 53 212.293 4 ↓

Analogs

37809197
37809197
37809198
37809198
37809339
37809339
37809340
37809340
37809414
37809414

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-cyclopropyl-N-(2-hydroxyethyl)piperidine-2-carboxamide (2R)-N-cyclopropyl-N-(2-hydroxye…

Find On: PubMed — Wikipedia — Google

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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) 0.08 1.95 -35.16 3 4 1 57 213.301 4 ↓
Hi High (pH 8-9.5) 0.08 0.71 -7.06 2 4 0 53 212.293 4 ↓

Analogs

37810282
37810282
37810283
37810283
4287472
4287472

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-cyclopropyl-N-ethyl-piperidine-2-carboxamide (2S)-N-cyclopropyl-N-ethyl-piper…

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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) 1.09 4.84 -35.59 2 3 1 37 197.302 3 ↓
Hi High (pH 8-9.5) 1.09 3.6 -7.39 1 3 0 32 196.294 3 ↓

Analogs

37806993
37806993
37806994
37806994
37810282
37810282
37810283
37810283
4287472
4287472

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-cyclopropyl-N-ethyl-piperidine-2-carboxamide (2R)-N-cyclopropyl-N-ethyl-piper…

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Activity (Go SEA)

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) 1.09 4.84 -34.39 2 3 1 37 197.302 3 ↓
Hi High (pH 8-9.5) 1.09 3.56 -6.71 1 3 0 32 196.294 3 ↓

Analogs

37806993
37806993
37806994
37806994
37810282
37810282
37810283
37810283
4287472
4287472

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-cyclopropyl-N-methyl-piperidine-2-carboxamide (2S)-N-cyclopropyl-N-methyl-pipe…

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Activity (Go SEA)

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) 0.71 3.92 -35.24 2 3 1 37 183.275 2 ↓
Hi High (pH 8-9.5) 0.71 2.8 -8.03 1 3 0 32 182.267 2 ↓

Analogs

37806993
37806993
37806994
37806994
37810282
37810282
37810283
37810283
4287472
4287472

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-cyclopropyl-N-methyl-piperidine-2-carboxamide (2R)-N-cyclopropyl-N-methyl-pipe…

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Activity (Go SEA)

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) 0.71 3.97 -35.4 2 3 1 37 183.275 2 ↓
Hi High (pH 8-9.5) 0.71 2.78 -7.41 1 3 0 32 182.267 2 ↓

Analogs

37810282
37810282
37810283
37810283

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-cyclopropyl-N-propyl-piperidine-2-carboxamide (2S)-N-cyclopropyl-N-propyl-pipe…

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Activity (Go SEA)

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) 1.59 5.78 -34.68 2 3 1 37 211.329 4 ↓
Hi High (pH 8-9.5) 1.59 4.55 -6.69 1 3 0 32 210.321 4 ↓

Analogs

37810282
37810282
37810283
37810283
4287472
4287472

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-cyclopropyl-N-propyl-piperidine-2-carboxamide (2R)-N-cyclopropyl-N-propyl-pipe…

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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) 1.59 5.63 -35.45 2 3 1 37 211.329 4 ↓
Hi High (pH 8-9.5) 1.59 4.4 -5.78 1 3 0 32 210.321 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl tert-butyl

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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) 1.74 5.93 -12.23 1 5 0 59 268.357 4 ↓

Analogs

36200063
36200063
36200065
36200065
36136805
36136805
36136807
36136807
2563879
2563879

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-cyclopropyl-N-(2-methoxyethyl)piperidine-2-carboxamide (2S)-N-cyclopropyl-N-(2-methoxye…

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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) 0.69 4.25 -35.28 2 4 1 46 227.328 5 ↓
Hi High (pH 8-9.5) 0.69 3.24 -8.51 1 4 0 42 226.32 5 ↓

Analogs

36200063
36200063
36200065
36200065
36136805
36136805
36136807
36136807
2563879
2563879

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-cyclopropyl-N-(2-methoxyethyl)piperidine-2-carboxamide (2R)-N-cyclopropyl-N-(2-methoxye…

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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) 0.69 4.62 -34.74 2 4 1 46 227.328 5 ↓
Hi High (pH 8-9.5) 0.69 3.28 -7.25 1 4 0 42 226.32 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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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) 0.95 6 -38.97 2 5 1 63 255.338 6 ↓
Hi High (pH 8-9.5) 0.95 4.92 -11 1 5 0 59 254.33 6 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 0.95 6.01 -41.35 2 5 1 63 255.338 6 ↓
Hi High (pH 8-9.5) 0.95 4.87 -10.54 1 5 0 59 254.33 6 ↓

Parameters Provided:

ring.id = 63642
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 = 63642 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=63642&filter.purchasability=annotated

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